4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-phenylpiperazin-2-one

• ChemBase ID: 338922
• Molecular Formular: C24H29N5O2S
• Molecular Mass: 451.58436
• Monoisotopic Mass: 451.20419619
• SMILES: c1(c(n2c(n1)scc2)CN1CC(=O)N(CC1)c1ccccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C24H29N5O2S/c30-21-18-26(13-14-28(21)19-9-5-4-6-10-19)17-20-22(25-24-29(20)15-16-32-24)23(31)27-11-7-2-1-3-8-12-27/h4-6,9-10,15-16H,1-3,7-8,11-14,17-18H2
• InChIKey: HCEYTZNYDIGTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-phenylpiperazin-2-one
• Synonyms: 4-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.5314
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6297765
• LogD (pH = 7.4): 2.6821115
• Log P: 2.6828213
• Molar Refractivity: 137.2852 cm^3
• Polarizability: 47.78332 Å^3
• Polar Surface Area: 61.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.0
• LOG S: -3.59
• Polar Surface Area: 61.16 Å^2
• Rotatable Bonds: 4