ethyl 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 552166
• Molecular Formular: C21H31N5O3S
• Molecular Mass: 433.56754
• Monoisotopic Mass: 433.21476088
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(C(=O)OCC)CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H31N5O3S/c1-2-29-21(28)25-12-10-23(11-13-25)16-17-18(22-20-26(17)14-15-30-20)19(27)24-8-6-4-3-5-7-9-24/h14-15H,2-13,16H2,1H3
• InChIKey: BOCOVWQJRVPMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9341502
• LogD (pH = 7.4): 2.12504
• Log P: 2.1281078
• Molar Refractivity: 128.4699 cm^3
• Polarizability: 44.46668 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.09
• LOG S: -3.45
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3