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

• ChemBase ID: 371532
• Molecular Formular: C18H20N4O2S2
• Molecular Mass: 388.507
• Monoisotopic Mass: 388.1027679
• SMILES: c12nc(CC(=O)N3C(c4sc(C(=O)NCC)cc4)CCC3)cn1ccs2
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H20N4O2S2/c1-2-19-17(24)15-6-5-14(26-15)13-4-3-7-22(13)16(23)10-12-11-21-8-9-25-18(21)20-12/h5-6,8-9,11,13H,2-4,7,10H2,1H3,(H,19,24)
• InChIKey: PRAPBYWMVZNRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9559765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1101658
• LogD (pH = 7.4): 2.1235678
• Log P: 2.1237416
• Molar Refractivity: 113.2851 cm^3
• Polarizability: 38.359978 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -4.28
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5