N-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]-4-methylpiperidine-1-carboxamide

• ChemBase ID: 83245
• Molecular Formular: C16H17Cl2N3OS
• Molecular Mass: 370.29668
• Monoisotopic Mass: 369.04693854
• SMILES: s1c(c(NC(=O)N2CCC(CC2)C)c(n1)Cl)c1ccccc1Cl
• Canonical SMILES: CC1CCN(CC1)C(=O)Nc1c(Cl)nsc1c1ccccc1Cl
• InChI: InChI=1S/C16H17Cl2N3OS/c1-10-6-8-21(9-7-10)16(22)19-13-14(23-20-15(13)18)11-4-2-3-5-12(11)17/h2-5,10H,6-9H2,1H3,(H,19,22)
• InChIKey: YUBMZSPHZQHZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]-4-methylpiperidine-1-carboxamide
• IUPAC Traditional name: N-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]-4-methylpiperidine-1-carboxamide
• Synonyms: N1-[3-chloro-5-(2-chlorophenyl)isothiazol-4-yl]-4-methylpiperidine-1-carboxamide

Database IDs

• MDL Number: MFCD00174667
• PubChem SID: 162070364
• PubChem CID: 2779928

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.5039535
• LogD (pH = 7.4): 4.503536
• Log P: 4.5039597
• Molar Refractivity: 97.6139 cm^3
• Polarizability: 37.430035 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Donor: 1
• Acid pKa: 10.388777
• H Acceptors: 2