1-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1-methyl-3-[(3S)-2-oxotetrahydrofuran-3-yl]urea (CHEM045609)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:29:46 UTC
Update Date2016-11-09 01:23:22 UTC
Accession NumberCHEM045609
Identification
Common Name1-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1-methyl-3-[(3S)-2-oxotetrahydrofuran-3-yl]urea
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-Methyl-n'-[(3S)-2-oxooxolan-3-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamimidateGenerator
Chemical FormulaC13H19N3O3S
Average Molecular Mass297.370 g/mol
Monoisotopic Mass297.115 g/mol
CAS Registry NumberNot Available
IUPAC NameN-methyl-N'-[(3S)-2-oxooxolan-3-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamimidic acid
Traditional NameN-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-N'-[(3S)-2-oxooxolan-3-yl]carbamimidic acid
SMILES[H][C@@]1(CCOC1=O)N=C(O)N(C)CC1=CSC(=N1)C(C)C
InChI IdentifierInChI=1S/C13H19N3O3S/c1-8(2)11-14-9(7-20-11)6-16(3)13(18)15-10-4-5-19-12(10)17/h7-8,10H,4-6H2,1-3H3,(H,15,18)/t10-/m0/s1
InChI KeyCCSVVYNNTWRTHI-JTQLQIEISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • 2,4-disubstituted 1,3-thiazole
  • Gamma butyrolactone
  • Heteroaromatic compound
  • Thiazole
  • Tetrahydrofuran
  • Azole
  • Urea
  • Carbonic acid derivative
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.19 g/LALOGPS
logP1.98ALOGPS
logP1.37ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.18ChemAxon
pKa (Strongest Basic)5.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area75.02 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.19 m³·mol⁻¹ChemAxon
Polarizability31.2 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0005-1980000000-5b4ce84fdd341ac2019bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-0900000000-151681d8e9fc391b4bc2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8900000000-4796a796b0e9cc822002Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fr2-2970000000-13cd136a8d37c7eb2becSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0i01-2790000000-b6b615edab2f9ee5259eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-4b374cc25c06a47e6ab9Spectrum
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 IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID59721337
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available