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

• ChemBase ID: 524202
• Molecular Formular: C21H21ClN4OS2
• Molecular Mass: 445.00064
• Monoisotopic Mass: 444.08453099
• SMILES: c1(nc2n(c1CNCc1sc(cc1)Cl)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Clc1ccc(s1)CNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H21ClN4OS2/c1-25(10-9-15-5-3-2-4-6-15)20(27)19-17(26-11-12-28-21(26)24-19)14-23-13-16-7-8-18(22)29-16/h2-8,11-12,23H,9-10,13-14H2,1H3
• InChIKey: JUPBNLLJWMCDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: 5-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: 5-({[(5-chloro-2-thienyl)methyl]amino}methyl)-N-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): 2.6251173
• LogD (pH = 7.4): 4.1406283
• Log P: 4.3759727
• Molar Refractivity: 129.9725 cm^3
• Polarizability: 45.335564 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -5.41
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 8