N-(3-chlorophenyl)-5-(piperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide

• ChemBase ID: 55392
• Molecular Formular: C14H15ClN4OS
• Molecular Mass: 322.8131
• Monoisotopic Mass: 322.0655098
• SMILES: s1c(nnc1C(=O)Nc1cccc(c1)Cl)C1CCNCC1
• Canonical SMILES: Clc1cccc(c1)NC(=O)c1nnc(s1)C1CCNCC1
• InChI: InChI=1S/C14H15ClN4OS/c15-10-2-1-3-11(8-10)17-12(20)14-19-18-13(21-14)9-4-6-16-7-5-9/h1-3,8-9,16H,4-7H2,(H,17,20)
• InChIKey: FIOPWLWAIKKXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-5-(piperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide
• IUPAC Traditional name: N-(3-chlorophenyl)-5-(piperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide
• Synonyms: N-(3-Chlorophenyl)-5-piperidin-4-yl-1,3,4-thiadiazole-2-carboxamide

Database IDs

• MDL Number: MFCD15146510
• PubChem SID: 162060155
• PubChem CID: 46318364

CALCULATED PROPERTIES

• Acid pKa: 8.8644285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1455555
• LogD (pH = 7.4): -0.19368868
• Log P: 0.98957247
• Molar Refractivity: 86.077 cm^3
• Polarizability: 31.72864 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false