4-({[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)aniline

• ChemBase ID: 125994
• Molecular Formular: C22H24ClN3O2S
• Molecular Mass: 429.96286
• Monoisotopic Mass: 429.1277757
• SMILES: Clc1ccc(cc1)CC[C@@]1(OC[C@H](O1)CSc1ccc(N)cc1)Cn1ccnc1
• Canonical SMILES: Nc1ccc(cc1)SC[C@@H]1CO[C@](O1)(CCc1ccc(cc1)Cl)Cn1ccnc1
• InChI: InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
• InChIKey: VYNIUBZKEWJOJP-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)aniline
• IUPAC Traditional name: azalanstat
• Synonyms: Azalanstat

Database IDs

• CAS Number: 143484-82-6
• PubChem SID: 162220337
• PubChem CID: 60876
• CHEMBL: 70611
• Chemspider ID: 54858
• KEGG ID: D03025
• Unique Ingredient Identifier: 2NL79NI1WS
• Wikipedia Title: Azalanstat

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.053
• LogD (pH = 7.4): 4.5436616
• Log P: 4.6073008
• Molar Refractivity: 119.1782 cm^3
• Polarizability: 45.76416 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true