ethyl 1-{imidazo[2,1-b][1,3]thiazole-6-amido}piperidine-3-carboxylate

• ChemBase ID: 628694
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c1(nc2n(c1)ccs2)C(=O)NN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H18N4O3S/c1-2-21-13(20)10-4-3-5-18(8-10)16-12(19)11-9-17-6-7-22-14(17)15-11/h6-7,9-10H,2-5,8H2,1H3,(H,16,19)
• InChIKey: KHCQKTLBZFFDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{imidazo[2,1-b][1,3]thiazole-6-amido}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{imidazo[2,1-b][1,3]thiazole-6-amido}piperidine-3-carboxylate
• Synonyms: ethyl 1-[(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)amino]piperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.852189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6307195
• LogD (pH = 7.4): 0.63075536
• Log P: 0.63075596
• Molar Refractivity: 93.0578 cm^3
• Polarizability: 31.125744 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.33
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5