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

• ChemBase ID: 84618
• Molecular Formular: C22H22ClN5O4S2
• Molecular Mass: 520.02418
• Monoisotopic Mass: 519.08017389
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)Nc1nnc(s1)SCC(=O)Nc1c(cc(cc1)CCCC)C)Cl)[O-]
• Canonical SMILES: CCCCc1ccc(c(c1)C)NC(=O)CSc1nnc(s1)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C22H22ClN5O4S2/c1-3-4-5-14-6-9-17(13(2)10-14)24-19(29)12-33-22-27-26-21(34-22)25-20(30)15-7-8-16(23)18(11-15)28(31)32/h6-11H,3-5,12H2,1-2H3,(H,24,29)(H,25,26,30)
• InChIKey: PCDRLLZRBNFGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220030
• PubChem SID: 162071734
• PubChem CID: 2782286

CALCULATED PROPERTIES

• Acid pKa: 7.3735414
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.33694
• LogD (pH = 7.4): 6.0503716
• Log P: 6.342423
• Molar Refractivity: 139.1526 cm^3
• Polarizability: 50.367897 Å^3
• Polar Surface Area: 129.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false