N-[1-(ethanesulfonyl)azepan-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 622239
• Molecular Formular: C14H20N4O3S2
• Molecular Mass: 356.4636
• Monoisotopic Mass: 356.09768252
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1CN(S(=O)(=O)CC)CCCC1
• Canonical SMILES: CCS(=O)(=O)N1CCCCC(C1)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H20N4O3S2/c1-2-23(20,21)18-6-4-3-5-11(9-18)15-13(19)12-10-17-7-8-22-14(17)16-12/h7-8,10-11H,2-6,9H2,1H3,(H,15,19)
• InChIKey: CGJDMGSBFFPGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(ethanesulfonyl)azepan-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[1-(ethanesulfonyl)azepan-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[1-(ethylsulfonyl)azepan-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.341608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41309333
• LogD (pH = 7.4): 0.41312504
• Log P: 0.4131255
• Molar Refractivity: 99.6914 cm^3
• Polarizability: 34.266365 Å^3
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.86
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 3