2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase ID: 748523
• Molecular Formular: C15H16N4O2S3
• Molecular Mass: 380.50814
• Monoisotopic Mass: 380.04353877
• SMILES: n1c(noc1CNC(=O)Cc1nc(sc1)SCC)Cc1sccc1
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C15H16N4O2S3/c1-2-22-15-17-10(9-24-15)6-13(20)16-8-14-18-12(19-21-14)7-11-4-3-5-23-11/h3-5,9H,2,6-8H2,1H3,(H,16,20)
• InChIKey: LCMRQCZVIWTBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.927498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5565553
• LogD (pH = 7.4): 3.5565608
• Log P: 3.5565727
• Molar Refractivity: 96.7428 cm^3
• Polarizability: 36.426113 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.52
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8