2-(1-benzyl-3-oxopiperazin-2-yl)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide

• ChemBase ID: 398633
• Molecular Formular: C20H23N5O2S
• Molecular Mass: 397.49392
• Monoisotopic Mass: 397.157246
• SMILES: c12n(cc(n1)CCNC(=O)CC1N(Cc3ccccc3)CCNC1=O)ccs2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C20H23N5O2S/c26-18(21-7-6-16-14-25-10-11-28-20(25)23-16)12-17-19(27)22-8-9-24(17)13-15-4-2-1-3-5-15/h1-5,10-11,14,17H,6-9,12-13H2,(H,21,26)(H,22,27)
• InChIKey: XNQQBXXREYILGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• Synonyms: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32813707
• LogD (pH = 7.4): 0.7770422
• Log P: 0.84448284
• Molar Refractivity: 118.9276 cm^3
• Polarizability: 41.37166 Å^3
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -2.46
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 7