ContaminantDB: Carbamic acid, N-[(1R,4R)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl ester, hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:52:08 UTC

Update Date

2016-11-09 01:23:17 UTC

Accession Number

CHEM045147

Identification

Common Name

Carbamic acid, N-[(1R,4R)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl ester, hydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(5-Amino-1,6-diphenylhexan-2-yl)[(1,3-thiazol-5-yl)methoxy]carboximidate hydrochloride	Generator

Chemical Formula

C₂₃H₂₈ClN₃O₂S

Average Molecular Mass

446.010 g/mol

Monoisotopic Mass

445.159 g/mol

CAS Registry Number

1247119-33-0

IUPAC Name

N-(5-amino-1,6-diphenylhexan-2-yl)[(1,3-thiazol-5-yl)methoxy]carboximidic acid hydrochloride

Traditional Name

N-(5-amino-1,6-diphenylhexan-2-yl)(1,3-thiazol-5-ylmethoxy)carboximidic acid hydrochloride

SMILES

Cl.NC(CCC(CC1=CC=CC=C1)N=C(O)OCC1=CN=CS1)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C23H27N3O2S.ClH/c24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;/h1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);1H

InChI Key

UPZSMWCRMXVNOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Aralkylamine
Azole
Thiazole
Heteroaromatic compound
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Hydrocarbon derivative
Hydrochloride
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.0014 g/L	ALOGPS
logP	3.72	ALOGPS
logP	2.78	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	10.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.73 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	116.92 m³·mol⁻¹	ChemAxon
Polarizability	45.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

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

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

77139835

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

Carbamic acid, N-[(1R,4R)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl ester, hydrochloride (CHEM045147)

Structure for CHEM045147: Carbamic acid, N-[(1R,4R)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl ester, hydrochloride