N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 691206
• Molecular Formular: C11H15N5O2S2
• Molecular Mass: 313.3991
• Monoisotopic Mass: 313.06671675
• SMILES: n1c(onc1C)CN(C(=O)CSc1sc(nn1)C)CC
• Canonical SMILES: CCN(C(=O)CSc1nnc(s1)C)Cc1onc(n1)C
• InChI: InChI=1S/C11H15N5O2S2/c1-4-16(5-9-12-7(2)15-18-9)10(17)6-19-11-14-13-8(3)20-11/h4-6H2,1-3H3
• InChIKey: MYCSUGOBUDHTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 18.675385
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.48930225
• LogD (pH = 7.4): 0.4893045
• Log P: 0.48930454
• Molar Refractivity: 79.8386 cm^3
• Polarizability: 29.138279 Å^3
• Polar Surface Area: 85.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: -0.35
• LOG S: -2.5
• Polar Surface Area: 85.01 Å^2