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

• ChemBase ID: 462395
• Molecular Formular: C19H24N4OS2
• Molecular Mass: 388.55006
• Monoisotopic Mass: 388.13915341
• SMILES: c1(nc2n(c1CNCCSC)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CSCCNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H24N4OS2/c1-22(10-8-15-6-4-3-5-7-15)18(24)17-16(14-20-9-12-25-2)23-11-13-26-19(23)21-17/h3-7,11,13,20H,8-10,12,14H2,1-2H3
• InChIKey: CRLVUXAGXOPFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17636882
• LogD (pH = 7.4): 1.906018
• Log P: 2.760947
• Molar Refractivity: 121.6312 cm^3
• Polarizability: 41.88197 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -4.09
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 8