5-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 501776
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: c1(nc2n(c1CNCC1OCCOC1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCC1COCCO1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O3S/c1-24(8-7-16-5-3-2-4-6-16)20(26)19-18(25-9-12-29-21(25)23-19)14-22-13-17-15-27-10-11-28-17/h2-6,9,12,17,22H,7-8,10-11,13-15H2,1H3
• InChIKey: GMTYWGSATNYVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: 5-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: 5-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.60157704
• LogD (pH = 7.4): 1.1257668
• Log P: 1.7628689
• Molar Refractivity: 124.2935 cm^3
• Polarizability: 43.187057 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.93
• LOG S: -2.87
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 8