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

• ChemBase ID: 58547
• Molecular Formular: C14H15FN4OS
• Molecular Mass: 306.3585032
• Monoisotopic Mass: 306.09506034
• SMILES: s1c(nnc1C(=O)Nc1ccccc1F)C1CCNCC1
• Canonical SMILES: O=C(c1nnc(s1)C1CCNCC1)Nc1ccccc1F
• InChI: InChI=1S/C14H15FN4OS/c15-10-3-1-2-4-11(10)17-12(20)14-19-18-13(21-14)9-5-7-16-8-6-9/h1-4,9,16H,5-8H2,(H,17,20)
• InChIKey: WEQFVYMTFBRTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146508
• PubChem SID: 162063310
• PubChem CID: 46318362

CALCULATED PROPERTIES

• Acid pKa: 7.5192313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4310659
• LogD (pH = 7.4): -0.15222025
• Log P: 0.20270054
• Molar Refractivity: 81.4886 cm^3
• Polarizability: 29.547033 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