methyl[2-(4-methylphenoxy)ethyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase ID: 442947
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c1(c(n2c(n1)scc2)CN(CCOc1ccc(cc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C22H28N4O2S/c1-17-6-8-18(9-7-17)28-14-12-24(2)16-19-20(23-22-26(19)13-15-29-22)21(27)25-10-4-3-5-11-25/h6-9,13,15H,3-5,10-12,14,16H2,1-2H3
• InChIKey: CJVIRGYLXZZCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-methylphenoxy)ethyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl[2-(4-methylphenoxy)ethyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• Synonyms: N-methyl-2-(4-methylphenoxy)-N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5359861
• LogD (pH = 7.4): 3.0869591
• Log P: 3.3463285
• Molar Refractivity: 128.1678 cm^3
• Polarizability: 44.22337 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.33
• LOG S: -3.82
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7