1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase ID: 602355
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: c12nc(CC(=O)N3CCN(C(=O)c4occc4)CC3)cn1ccs2
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H16N4O3S/c21-14(10-12-11-20-7-9-24-16(20)17-12)18-3-5-19(6-4-18)15(22)13-2-1-8-23-13/h1-2,7-9,11H,3-6,10H2
• InChIKey: IOWRMHKHBUURHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC Traditional name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• Synonyms: 6-{2-[4-(2-furoyl)piperazin-1-yl]-2-oxoethyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4321355
• LogD (pH = 7.4): 0.4455205
• Log P: 0.44569388
• Molar Refractivity: 99.4463 cm^3
• Polarizability: 32.92268 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -0.98
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3