N-[5-({[(4-butyl-2-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-chloroacetamide

• ChemBase ID: 84614
• Molecular Formular: C17H21ClN4O2S2
• Molecular Mass: 412.95724
• Monoisotopic Mass: 412.07944561
• SMILES: s1c(nnc1SCC(=O)Nc1c(cc(cc1)CCCC)C)NC(=O)CCl
• Canonical SMILES: CCCCc1ccc(c(c1)C)NC(=O)CSc1nnc(s1)NC(=O)CCl
• InChI: InChI=1S/C17H21ClN4O2S2/c1-3-4-5-12-6-7-13(11(2)8-12)19-15(24)10-25-17-22-21-16(26-17)20-14(23)9-18/h6-8H,3-5,9-10H2,1-2H3,(H,19,24)(H,20,21,23)
• InChIKey: WFPKNBAHOXFVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({[(4-butyl-2-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[5-({[(4-butyl-2-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-chloroacetamide
• Synonyms: N1-(5-{[2-(4-butyl-2-methylanilino)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00277942
• PubChem SID: 162071730
• PubChem CID: 2782283

CALCULATED PROPERTIES

• Acid pKa: 10.241686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.481556
• LogD (pH = 7.4): 4.4809694
• Log P: 4.481563
• Molar Refractivity: 111.1058 cm^3
• Polarizability: 40.652462 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true