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

• ChemBase ID: 58538
• Molecular Formular: C13H13ClN4OS
• Molecular Mass: 308.78652
• Monoisotopic Mass: 308.04985974
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)Cl)C1CCCN1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1nnc(s1)C1CCCN1
• InChI: InChI=1S/C13H13ClN4OS/c14-8-3-5-9(6-4-8)16-11(19)13-18-17-12(20-13)10-2-1-7-15-10/h3-6,10,15H,1-2,7H2,(H,16,19)
• InChIKey: FXWSMHMUYGGGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146499
• PubChem SID: 162063301
• PubChem CID: 46318353

CALCULATED PROPERTIES

• Acid pKa: 9.027042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.094405636
• LogD (pH = 7.4): 1.5840943
• Log P: 1.8545326
• Molar Refractivity: 81.066 cm^3
• Polarizability: 29.974125 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