N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 700683
• Molecular Formular: C21H27N5O2S
• Molecular Mass: 413.53638
• Monoisotopic Mass: 413.18854613
• SMILES: c12nc(cn1CCS2)CNC(=O)CC1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C21H27N5O2S/c27-19(23-14-17-15-26-11-12-29-21(26)24-17)13-18-20(28)22-8-10-25(18)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,15,18H,4,7-14H2,(H,22,28)(H,23,27)
• InChIKey: MNKJGQKSRFUXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.697586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05997422
• LogD (pH = 7.4): 1.3530006
• Log P: 1.5071579
• Molar Refractivity: 114.4477 cm^3
• Polarizability: 44.23617 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -3.14
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8