N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 766790
• Molecular Formular: C13H18N4OS3
• Molecular Mass: 342.50322
• Monoisotopic Mass: 342.06427422
• SMILES: s1c(nnc1C)SCC(=O)NCc1nc(cs1)C(C)(C)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C13H18N4OS3/c1-8-16-17-12(21-8)20-7-10(18)14-5-11-15-9(6-19-11)13(2,3)4/h6H,5,7H2,1-4H3,(H,14,18)
• InChIKey: MURKECUJLWVPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.507787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.154454
• LogD (pH = 7.4): 2.1545415
• Log P: 2.1545455
• Molar Refractivity: 88.4551 cm^3
• Polarizability: 33.55633 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.71
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6