N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 747871
• Molecular Formular: C27H22N4O4S
• Molecular Mass: 498.55298
• Monoisotopic Mass: 498.1361762
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H22N4O4S/c32-26(23-16-30-10-11-36-27(30)29-23)31(15-21-5-1-2-9-28-21)14-19-4-3-6-22(12-19)33-17-20-7-8-24-25(13-20)35-18-34-24/h1-13,16H,14-15,17-18H2
• InChIKey: YOLMYSSKBBVTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9621847
• LogD (pH = 7.4): 3.979647
• Log P: 3.9798746
• Molar Refractivity: 145.401 cm^3
• Polarizability: 51.37407 Å^3
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.84
• LOG S: -5.14
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 8