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

• ChemBase ID: 58552
• Molecular Formular: C13H13FN4OS
• Molecular Mass: 292.3319232
• Monoisotopic Mass: 292.07941028
• SMILES: s1c(nnc1C(=O)Nc1ccccc1F)C1CCCN1
• Canonical SMILES: O=C(c1nnc(s1)C1CCCN1)Nc1ccccc1F
• InChI: InChI=1S/C13H13FN4OS/c14-8-4-1-2-5-9(8)16-11(19)13-18-17-12(20-13)10-6-3-7-15-10/h1-2,4-5,10,15H,3,6-7H2,(H,16,19)
• InChIKey: SHVCOOXQORENEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146515
• PubChem SID: 162063315
• PubChem CID: 46318369

CALCULATED PROPERTIES

• Acid pKa: 7.875777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.52195615
• LogD (pH = 7.4): 0.809564
• Log P: 0.6824988
• Molar Refractivity: 76.4776 cm^3
• Polarizability: 27.79943 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