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

• ChemBase ID: 85935
• Molecular Formular: C14H9ClN4OS
• Molecular Mass: 316.76546
• Monoisotopic Mass: 316.01855961
• SMILES: n1nc(cs1)c1ccc(cc1)NC(=O)c1cccnc1Cl
• Canonical SMILES: O=C(c1cccnc1Cl)Nc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C14H9ClN4OS/c15-13-11(2-1-7-16-13)14(20)17-10-5-3-9(4-6-10)12-8-21-19-18-12/h1-8H,(H,17,20)
• InChIKey: ANMMFFACFBVLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(1,2,3-thiadiazol-4-yl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-[4-(1,2,3-thiadiazol-4-yl)phenyl]pyridine-3-carboxamide
• Synonyms: N3-[4-(1,2,3-Thiadiazol-4-yl)phenyl]-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00108387
• PubChem SID: 162073051
• PubChem CID: 2796829

CALCULATED PROPERTIES

• Acid pKa: 10.640426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2934887
• LogD (pH = 7.4): 3.2932563
• Log P: 3.2934933
• Molar Refractivity: 84.3629 cm^3
• Polarizability: 31.877728 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant