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

• ChemBase ID: 840296
• Molecular Formular: C22H25N5O2S
• Molecular Mass: 423.5312
• Monoisotopic Mass: 423.17289607
• SMILES: c1(c(n2c(n1)scc2)CN(C(c1nocc1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H25N5O2S/c1-16(18-10-13-29-24-18)26(3)15-19-20(23-22-27(19)12-14-30-22)21(28)25(2)11-9-17-7-5-4-6-8-17/h4-8,10,12-14,16H,9,11,15H2,1-3H3
• InChIKey: NRMMHVCNHJVBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-methyl-5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: 5-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.62351
• LogD (pH = 7.4): 3.08043
• Log P: 3.0908804
• Molar Refractivity: 129.8263 cm^3
• Polarizability: 44.41171 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.75
• LOG S: -2.53
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 8