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

• ChemBase ID: 620331
• Molecular Formular: C23H23N5O2S
• Molecular Mass: 433.52602
• Monoisotopic Mass: 433.157246
• SMILES: c12nc(cn1ccs2)CNC(=O)CC1N(Cc2cc3c(cc2)cccc3)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C23H23N5O2S/c29-21(25-13-19-15-28-9-10-31-23(28)26-19)12-20-22(30)24-7-8-27(20)14-16-5-6-17-3-1-2-4-18(17)11-16/h1-6,9-11,15,20H,7-8,12-14H2,(H,24,30)(H,25,29)
• InChIKey: KEVHCAUOBYTBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4091384
• LogD (pH = 7.4): 1.5253187
• Log P: 1.5969468
• Molar Refractivity: 130.6784 cm^3
• Polarizability: 47.00304 Å^3
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.82
• LOG S: -3.09
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 6