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

• ChemBase ID: 58545
• Molecular Formular: C14H15FN4OS
• Molecular Mass: 306.3585032
• Monoisotopic Mass: 306.09506034
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)F)C1CNCCC1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1nnc(s1)C1CCCNC1
• InChI: InChI=1S/C14H15FN4OS/c15-10-3-5-11(6-4-10)17-12(20)14-19-18-13(21-14)9-2-1-7-16-8-9/h3-6,9,16H,1-2,7-8H2,(H,17,20)
• InChIKey: SZNFZUDKMIWSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146506
• PubChem SID: 162063308
• PubChem CID: 46318360

CALCULATED PROPERTIES

• Acid pKa: 8.671845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3096045
• LogD (pH = 7.4): 0.12704831
• Log P: 1.1768968
• Molar Refractivity: 81.3346 cm^3
• Polarizability: 29.546108 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