2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 553420
• Molecular Formular: C16H23N3O3S2
• Molecular Mass: 369.50212
• Monoisotopic Mass: 369.11808361
• SMILES: n1c(scc1CC(=O)N1CCN(C(=O)C2OCCC2)CC1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C16H23N3O3S2/c1-2-23-16-17-12(11-24-16)10-14(20)18-5-7-19(8-6-18)15(21)13-4-3-9-22-13/h11,13H,2-10H2,1H3
• InChIKey: PELZDNGFKLNKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
• Synonyms: 1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-4-(tetrahydrofuran-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -4.28
• Polar Surface Area: 62.74 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.9292
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3791729
• LogD (pH = 7.4): 1.3791897
• Log P: 1.37919
• Molar Refractivity: 94.9086 cm^3
• Polarizability: 36.852703 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5