ethyl 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazine-1-carboxylate

• ChemBase ID: 397551
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C13H16N4O3S/c1-2-20-13(19)16-5-3-15(4-6-16)11(18)10-9-17-7-8-21-12(17)14-10/h7-9H,2-6H2,1H3
• InChIKey: SHXDRTBJFHYFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.52717495
• LogD (pH = 7.4): 0.5272061
• Log P: 0.5272065
• Molar Refractivity: 88.7057 cm^3
• Polarizability: 29.030859 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.84
• LOG S: -2.17
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3