2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase ID: 575101
• Molecular Formular: C16H17N5O2S2
• Molecular Mass: 375.46848
• Monoisotopic Mass: 375.08236681
• SMILES: c1(nc(on1)CCNC(=O)Cc1nc(sc1)SCC)c1ncccc1
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N5O2S2/c1-2-24-16-19-11(10-25-16)9-13(22)18-8-6-14-20-15(21-23-14)12-5-3-4-7-17-12/h3-5,7,10H,2,6,8-9H2,1H3,(H,18,22)
• InChIKey: BIZOKWDQWCYFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.584848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0268066
• LogD (pH = 7.4): 3.0268235
• Log P: 3.0268238
• Molar Refractivity: 108.0882 cm^3
• Polarizability: 37.58241 Å^3
• Polar Surface Area: 93.8 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 1.07
• LOG S: -2.85
• Polar Surface Area: 93.8 Å^2