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

• ChemBase ID: 452050
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(c(n2c(n1)scc2)CN1C(C(=O)OC)CCCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H30N4O3S/c1-28-20(27)16-9-5-8-12-24(16)15-17-18(22-21-25(17)13-14-29-21)19(26)23-10-6-3-2-4-7-11-23/h13-14,16H,2-12,15H2,1H3
• InChIKey: INUMWWNDHQJQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5987232
• LogD (pH = 7.4): 2.761666
• Log P: 2.7641947
• Molar Refractivity: 124.5174 cm^3
• Polarizability: 43.314526 Å^3
• Polar Surface Area: 67.15 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: 3.06
• LOG S: -2.81
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4