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

• ChemBase ID: 58539
• Molecular Formular: C14H14F2N4OS
• Molecular Mass: 324.3489664
• Monoisotopic Mass: 324.08563853
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1F)F)C1CCNCC1
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)c1nnc(s1)C1CCNCC1
• InChI: InChI=1S/C14H14F2N4OS/c15-9-1-2-11(10(16)7-9)18-12(21)14-20-19-13(22-14)8-3-5-17-6-4-8/h1-2,7-8,17H,3-6H2,(H,18,21)
• InChIKey: XKVKHAXBBDSVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146500
• PubChem SID: 162063302
• PubChem CID: 46318354

CALCULATED PROPERTIES

• Acid pKa: 6.9952917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0351578
• LogD (pH = 7.4): 0.16371985
• Log P: 0.26668596
• Molar Refractivity: 81.705 cm^3
• Polarizability: 29.32434 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