N-[(2-chlorophenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-yn-1-yl)acetamide

• ChemBase ID: 496178
• Molecular Formular: C15H14ClN3OS2
• Molecular Mass: 351.87416
• Monoisotopic Mass: 351.02668176
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1c(Cl)cccc1)CC#C
• Canonical SMILES: C#CCN(C(=O)CSc1nnc(s1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C15H14ClN3OS2/c1-3-8-19(9-12-6-4-5-7-13(12)16)14(20)10-21-15-18-17-11(2)22-15/h1,4-7H,8-10H2,2H3
• InChIKey: XGLVYXWZDRRABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-yn-1-yl)acetamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-yn-1-yl)acetamide
• Synonyms: N-(2-chlorobenzyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-prop-2-yn-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.583324
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5474813
• LogD (pH = 7.4): 2.5474834
• Log P: 2.5474834
• Molar Refractivity: 92.9075 cm^3
• Polarizability: 34.753597 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -3.97
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7