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

• ChemBase ID: 58553
• Molecular Formular: C13H12F2N4OS
• Molecular Mass: 310.3223864
• Monoisotopic Mass: 310.06998846
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1F)F)C1CCCN1
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)c1nnc(s1)C1CCCN1
• InChI: InChI=1S/C13H12F2N4OS/c14-7-3-4-9(8(15)6-7)17-11(20)13-19-18-12(21-13)10-2-1-5-16-10/h3-4,6,10,16H,1-2,5H2,(H,17,20)
• InChIKey: YITBIFMOWJZUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146516
• PubChem SID: 162063316
• PubChem CID: 46318370

CALCULATED PROPERTIES

• Acid pKa: 7.79387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31243962
• LogD (pH = 7.4): 0.7033572
• Log P: 0.6585556
• Molar Refractivity: 76.694 cm^3
• Polarizability: 27.585808 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