2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase ID: 451944
• Molecular Formular: C21H28N4O2S2
• Molecular Mass: 432.60262
• Monoisotopic Mass: 432.16536816
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1sccc1)CCO)C(=O)N1CCCCCCC1
• Canonical SMILES: OCCN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)Cc1cccs1
• InChI: InChI=1S/C21H28N4O2S2/c26-12-10-23(15-17-7-6-13-28-17)16-18-19(22-21-25(18)11-14-29-21)20(27)24-8-4-2-1-3-5-9-24/h6-7,11,13-14,26H,1-5,8-10,12,15-16H2
• InChIKey: HJPHWPCNVZDOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• Synonyms: 2-[{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(2-thienylmethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4492065
• LogD (pH = 7.4): 2.8588092
• Log P: 3.0252473
• Molar Refractivity: 129.5712 cm^3
• Polarizability: 44.76647 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -2.77
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7