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

• ChemBase ID: 316238
• Molecular Formular: C25H33N5OS
• Molecular Mass: 451.62742
• Monoisotopic Mass: 451.2405817
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(Cc2ccccc2)CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)Cc1ccccc1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C25H33N5OS/c31-24(29-11-7-2-1-3-8-12-29)23-22(30-17-18-32-25(30)26-23)20-28-15-13-27(14-16-28)19-21-9-5-4-6-10-21/h4-6,9-10,17-18H,1-3,7-8,11-16,19-20H2
• InChIKey: BTLMPWZAFDDSPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4-benzylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• IUPAC Traditional name: 1-{5-[(4-benzylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• Synonyms: 6-(1-azocanylcarbonyl)-5-[(4-benzyl-1-piperazinyl)methyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3233098
• LogD (pH = 7.4): 3.0649838
• Log P: 3.6495876
• Molar Refractivity: 142.4391 cm^3
• Polarizability: 49.936035 Å^3
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.11
• LOG S: -2.42
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 5