Details of the Drug

General Information of Drug (ID: DM2XFGJ)

Drug Name

2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE

Synonyms

2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE; DB08192; 5-isopropyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid; 5-(1-methylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

302.4

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H18N2O2S
IUPAC Name: 5-propan-2-yl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid
Canonical SMILES: CC(C)C1=C(N=C(S1)[C@@H]2CC3=CC=CC=C3CN2)C(=O)O
InChI: InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKey: HCUGCUQZFBURHR-LBPRGKRZSA-N