[(5-chlorothiophen-2-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase ID: 658878
• Molecular Formular: C16H17ClN4OS2
• Molecular Mass: 380.91538
• Monoisotopic Mass: 380.05323086
• SMILES: c1(nc2n(c1CNCc1sc(cc1)Cl)ccs2)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc(s1)CNCc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C16H17ClN4OS2/c17-13-4-3-11(24-13)9-18-10-12-14(15(22)20-5-1-2-6-20)19-16-21(12)7-8-23-16/h3-4,7-8,18H,1-2,5-6,9-10H2
• InChIKey: SNYBSRLLYWAJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chlorothiophen-2-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC Traditional name: [(5-chlorothiophen-2-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• Synonyms: 1-(5-chloro-2-thienyl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0180026
• LogD (pH = 7.4): 2.5333893
• Log P: 2.768636
• Molar Refractivity: 108.1459 cm^3
• Polarizability: 36.920265 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -4.66
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5