N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 565751
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: s1c(nnc1C)SCCCNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-11-4-6-13(7-5-11)18-15(22)10-14(21)17-8-3-9-23-16-20-19-12(2)24-16/h4-7H,3,8-10H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: DEFKXNISTBAEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-N'-(4-methylphenyl)propanediamide
• Synonyms: N-(4-methylphenyl)-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0018177
• LogD (pH = 7.4): 2.0018194
• Log P: 2.00182
• Molar Refractivity: 100.0329 cm^3
• Polarizability: 36.940437 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.27
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8