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

• ChemBase ID: 693714
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c1(c(n2c(n1)scc2)CN1CC(CC1)COC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCC1CCN(C1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H28N4O2S/c1-24(10-8-17-6-4-3-5-7-17)21(27)20-19(26-12-13-29-22(26)23-20)15-25-11-9-18(14-25)16-28-2/h3-7,12-13,18H,8-11,14-16H2,1-2H3
• InChIKey: HQDWGQYFKLVOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: 5-{[3-(methoxymethyl)-1-pyrrolidinyl]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): 0.13095947
• LogD (pH = 7.4): 1.8524554
• Log P: 2.3704007
• Molar Refractivity: 128.3937 cm^3
• Polarizability: 44.31436 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.44
• LOG S: -2.69
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7