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

• ChemBase ID: 767147
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: n1c(noc1C(NC(=O)c1nc(sc1)CCC)C)c1ncccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H17N5O2S/c1-3-6-13-19-12(9-24-13)15(22)18-10(2)16-20-14(21-23-16)11-7-4-5-8-17-11/h4-5,7-10H,3,6H2,1-2H3,(H,18,22)
• InChIKey: CDLMVDZRXYPWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.308732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9808028
• LogD (pH = 7.4): 2.980805
• Log P: 2.9808052
• Molar Refractivity: 100.4699 cm^3
• Polarizability: 34.22932 Å^3
• Polar Surface Area: 93.8 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: 1.87
• LOG S: -3.3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6