2-amino-4-ethyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 863743
• Molecular Formular: C15H16N6O2S
• Molecular Mass: 344.39154
• Monoisotopic Mass: 344.10554478
• SMILES: c1(C(=O)NC(c2nc(no2)c2cnccc2)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)NC(c1onc(n1)c1cccnc1)C)N
• InChI: InChI=1S/C15H16N6O2S/c1-3-10-11(24-15(16)19-10)13(22)18-8(2)14-20-12(21-23-14)9-5-4-6-17-7-9/h4-8H,3H2,1-2H3,(H2,16,19)(H,18,22)
• InChIKey: HBSQPMNBEZINSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.048204
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8519008
• LogD (pH = 7.4): 1.8596665
• Log P: 1.8597662
• Molar Refractivity: 100.7215 cm^3
• Polarizability: 33.54618 Å^3
• Polar Surface Area: 119.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.49
• LOG S: -2.98
• Polar Surface Area: 119.82 Å^2
• Rotatable Bonds: 5