Nizatidine (CHEM016811)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:44:23 UTC
Update Date2016-11-09 01:15:28 UTC
Accession NumberCHEM016811
Identification
Common NameNizatidine
ClassSmall Molecule
DescriptionA member of the class of 1,3-thiazoles having a dimethylaminomethyl substituent at position 2 and an alkylthiomethyl moiety at position 4.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
AcinonChEBI
AxidChEBI
N-(4-(6-Methylamino-7-nitro-2-thia-5-aza-6-hepten-1-yl)-2-thiazolylmethyl)-N,N-dimethylamineChEBI
NizatidinaChEBI
NizatidinumChEBI
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulphanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamineGenerator
N-(2-(((2-((dimethylamino)Methyl)-4-thiazolyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamineMeSH
NizatidineMeSH
Chemical FormulaC12H21N5O2S2
Average Molecular Mass331.450 g/mol
Monoisotopic Mass331.114 g/mol
CAS Registry Number76963-41-2
IUPAC Namedimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine
Traditional Namedimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine
SMILESCNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O
InChI IdentifierInChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
InChI KeySGXXNSQHWDMGGP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 1,3-thiazole
  • Aralkylamine
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • C-nitro compound
  • Tertiary amine
  • Organic nitro compound
  • Azacycle
  • Secondary amine
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Sulfenyl compound
  • Secondary aliphatic amine
  • Thioether
  • Organic nitrogen compound
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP0.7ALOGPS
logP0.77ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)6.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.33 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity95.84 m³·mol⁻¹ChemAxon
Polarizability35.54 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2910000000-18ba48a4b120dcbf820aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1009000000-2c0103fc8caf77ff7713Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0319000000-8c3709ceb43be343538eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9300000000-c61c31184e90afb7a225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-2809000000-fc684fd287a6646925c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-6219000000-43d4579b0b66501ca989Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zg0-9600000000-642f88a9e34e2523431bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB00585
HMDB IDHMDB0259636
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNizatidine
Chemspider ID4356
ChEBI ID7601
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12520631
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20435237
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20881754
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21858296
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22374468
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22846371
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23556039
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23611167
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=23836529
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=24253609
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=24375669
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=24601855