5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide

• ChemBase ID: 352228
• Molecular Formular: C17H18N4O2S2
• Molecular Mass: 374.48042
• Monoisotopic Mass: 374.08711784
• SMILES: c12nc(CC(=O)N3C(c4sc(C(=O)NC)cc4)CCC3)cn1ccs2
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H18N4O2S2/c1-18-16(23)14-5-4-13(25-14)12-3-2-6-21(12)15(22)9-11-10-20-7-8-24-17(20)19-11/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,18,23)
• InChIKey: JUNNWCRJCUVISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide
• Synonyms: 5-[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2-pyrrolidinyl]-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.753361
• LogD (pH = 7.4): 1.76676
• Log P: 1.7669337
• Molar Refractivity: 108.5365 cm^3
• Polarizability: 36.531223 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.72
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 4