2-chloro-N-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}pyridine-3-carboxamide

• ChemBase ID: 85938
• Molecular Formular: C15H11ClN4OS
• Molecular Mass: 330.79204
• Monoisotopic Mass: 330.03420967
• SMILES: n1nc(cs1)c1ccc(cc1)CNC(=O)c1cccnc1Cl
• Canonical SMILES: O=C(c1cccnc1Cl)NCc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C15H11ClN4OS/c16-14-12(2-1-7-17-14)15(21)18-8-10-3-5-11(6-4-10)13-9-22-20-19-13/h1-7,9H,8H2,(H,18,21)
• InChIKey: KUFXKZLOAUGIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-[4-(1,2,3-thiadiazol-4-yl)benzyl]nicotinamide

Database IDs

• MDL Number: MFCD00207655
• PubChem SID: 162073054
• PubChem CID: 2796843

CALCULATED PROPERTIES

• Acid pKa: 12.733754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0003963
• LogD (pH = 7.4): 3.0003963
• Log P: 3.000398
• Molar Refractivity: 87.4171 cm^3
• Polarizability: 33.53305 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic