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

• ChemBase ID: 516100
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-3-14(21)18-13-7-4-6-12(10-13)15(22)17-8-5-9-23-16-20-19-11(2)24-16/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: CDAFCLBOIRZFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-propanamidobenzamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-propanamidobenzamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9542863
• LogD (pH = 7.4): 1.9542888
• Log P: 1.954289
• Molar Refractivity: 100.5307 cm^3
• Polarizability: 36.803223 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: 1.47
• LOG S: -3.12
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8