2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase ID: 471979
• Molecular Formular: C12H18N6O2S2
• Molecular Mass: 342.44032
• Monoisotopic Mass: 342.09326585
• SMILES: n1c(onc1CC(C)C)C(NC(=O)CSc1sc(nn1)N)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)CSc1nnc(s1)N)C)C
• InChI: InChI=1S/C12H18N6O2S2/c1-6(2)4-8-15-10(20-18-8)7(3)14-9(19)5-21-12-17-16-11(13)22-12/h6-7H,4-5H2,1-3H3,(H2,13,16)(H,14,19)
• InChIKey: ZDOGLZJAIRBTMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.519059
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5046693
• LogD (pH = 7.4): 1.5046412
• Log P: 1.5046713
• Molar Refractivity: 88.1967 cm^3
• Polarizability: 32.1936 Å^3
• Polar Surface Area: 119.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.28
• LOG S: -3.25
• Polar Surface Area: 119.82 Å^2
• Rotatable Bonds: 7