2-(ethylamino)-N,4-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 609826
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccncc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C16H18N6O2S/c1-4-18-16-19-10(2)13(25-16)15(23)22(3)9-12-20-14(21-24-12)11-5-7-17-8-6-11/h5-8H,4,9H2,1-3H3,(H,18,19)
• InChIKey: FQTAFAZBUDGTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.338492
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6082656
• LogD (pH = 7.4): 1.6089879
• Log P: 1.6089971
• Molar Refractivity: 106.7394 cm^3
• Polarizability: 35.37383 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.73
• LOG S: -2.44
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6