N-methyl-N-(2-phenylethyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 850921
• Molecular Formular: C23H25N5OS2
• Molecular Mass: 451.6075
• Monoisotopic Mass: 451.15005245
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2nccs2)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCCC1c1nccs1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C23H25N5OS2/c1-26(12-9-17-6-3-2-4-7-17)22(29)20-19(28-13-15-31-23(28)25-20)16-27-11-5-8-18(27)21-24-10-14-30-21/h2-4,6-7,10,13-15,18H,5,8-9,11-12,16H2,1H3
• InChIKey: ZUGJHKGBGUOCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-phenylethyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-methyl-N-(2-phenylethyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-methyl-N-(2-phenylethyl)-5-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8056405
• LogD (pH = 7.4): 3.4087982
• Log P: 3.4258118
• Molar Refractivity: 136.2343 cm^3
• Polarizability: 47.31784 Å^3
• Polar Surface Area: 53.74 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: 2.44
• LOG S: -3.53
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 7