ethyl 2-(1-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-2-yl)acetate

• ChemBase ID: 837833
• Molecular Formular: C22H33N5O3S
• Molecular Mass: 447.59412
• Monoisotopic Mass: 447.23041094
• SMILES: c1(c(n2c(n1)scc2)CN1C(CC(=O)OCC)CCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H33N5O3S/c1-3-30-19(28)15-17-7-4-5-9-26(17)16-18-20(23-22-27(18)13-14-31-22)21(29)25-10-6-8-24(2)11-12-25/h13-14,17H,3-12,15-16H2,1-2H3
• InChIKey: MDKGVLBANXSNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-2-yl)acetate
• Synonyms: ethyl [1-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4577706
• LogD (pH = 7.4): 0.71019894
• Log P: 1.373402
• Molar Refractivity: 133.4618 cm^3
• Polarizability: 46.678112 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.98
• LOG S: -1.39
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5