ContaminantDB: Timiperone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:47:20 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016909

Identification

Common Name

Timiperone

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tolopelon	Kegg
1-(4-Fluorophenyl)-4-[4-(2-sulphanyl-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]butan-1-one	Generator
4'-fluoro-4-(4-(2-thioxo-1-Benzimidazolinyl)piperidino)butyrophenone	MeSH

Chemical Formula

C₂₂H₂₄FN₃OS

Average Molecular Mass

397.510 g/mol

Monoisotopic Mass

397.162 g/mol

CAS Registry Number

57648-21-2

IUPAC Name

1-(4-fluorophenyl)-4-[4-(2-sulfanyl-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]butan-1-one

Traditional Name

tolopelon

SMILES

FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)N1C(S)=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)

InChI Key

YDLQKLWVKKFPII-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Phenylbutylamine
Benzimidazole
Benzoyl
Aryl alkyl ketone
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Piperidine
Gamma-aminoketone
Imidazole-2-thione
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Tertiary aliphatic amine
Thiourea
Tertiary amine
Organoheterocyclic compound
Azacycle
Organosulfur compound
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0047 g/L	ALOGPS
logP	4.64	ALOGPS
logP	3.56	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.96	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.37 m³·mol⁻¹	ChemAxon
Polarizability	43.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-5970000000-b3e3e05b660f175fddc7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0119000000-67872f2eea5c229f89df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-1689000000-5b28573772cc2b0dae7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v5d-5951000000-c1304fc05ec6d4fadd95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-2522f16823bfcf072588	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1419000000-b2399f7c84a106cfc06b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-7900000000-1ae97688ba844998ffa5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0259099

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

2297930

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Timiperone (CHEM016909)

Structure for CHEM016909: Timiperone