4-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 62434
• Molecular Formular: C20H21ClN4OS
• Molecular Mass: 400.92494
• Monoisotopic Mass: 400.11245999
• SMILES: n1c([nH]c2c1cc(cc2)Cl)C1CCN(C(=O)Nc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C20H21ClN4OS/c1-27-16-5-3-15(4-6-16)22-20(26)25-10-8-13(9-11-25)19-23-17-7-2-14(21)12-18(17)24-19/h2-7,12-13H,8-11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: FETMRCAIUYKFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: 4-(5-Chloro-1H-benzoimidazol-2-yl)-piperidine-1-carboxylic acid (4-methylsulfanyl-phenyl)-amide

Database IDs

• MDL Number: MFCD04204638
• PubChem SID: 162028173
• PubChem CID: 1430651

CALCULATED PROPERTIES

• Acid pKa: 11.647486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.097408
• LogD (pH = 7.4): 4.2339473
• Log P: 4.2360497
• Molar Refractivity: 112.1022 cm^3
• Polarizability: 43.637867 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false