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

• ChemBase ID: 58549
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: s1c(nnc1C(=O)Nc1ccccc1)C1CCCN1
• Canonical SMILES: O=C(c1nnc(s1)C1CCCN1)Nc1ccccc1
• InChI: InChI=1S/C13H14N4OS/c18-11(15-9-5-2-1-3-6-9)13-17-16-12(19-13)10-7-4-8-14-10/h1-3,5-6,10,14H,4,7-8H2,(H,15,18)
• InChIKey: MTSNFCKQOFYLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146511
• PubChem SID: 162063312
• PubChem CID: 46318365

CALCULATED PROPERTIES

• Acid pKa: 9.435258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6988595
• LogD (pH = 7.4): 0.98635876
• Log P: 1.3150682
• Molar Refractivity: 76.2612 cm^3
• Polarizability: 28.063951 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