({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)({[3-(methylsulfanyl)phenyl]methyl})amine

• ChemBase ID: 788128
• Molecular Formular: C21H26N4O2S2
• Molecular Mass: 430.58674
• Monoisotopic Mass: 430.14971809
• SMILES: c1(nc2n(c1CNCc1cc(SC)ccc1)ccs2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CSc1cccc(c1)CNCc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H26N4O2S2/c1-14-12-24(13-15(2)27-14)20(26)19-18(25-7-8-29-21(25)23-19)11-22-10-16-5-4-6-17(9-16)28-3/h4-9,14-15,22H,10-13H2,1-3H3/t14-,15+
• InChIKey: QAKLZUOBSAEWTF-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)({[3-(methylsulfanyl)phenyl]methyl})amine
• IUPAC Traditional name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)({[3-(methylsulfanyl)phenyl]methyl})amine
• Synonyms: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(methylthio)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6702524
• LogD (pH = 7.4): 2.3799834
• Log P: 2.9227834
• Molar Refractivity: 130.4213 cm^3
• Polarizability: 45.51899 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -5.08
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5