1-{5-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane

• ChemBase ID: 413897
• Molecular Formular: C19H29N5OS
• Molecular Mass: 375.53146
• Monoisotopic Mass: 375.20928157
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H29N5OS/c1-21-9-11-22(12-10-21)15-16-17(20-19-24(16)13-14-26-19)18(25)23-7-5-3-2-4-6-8-23/h13-14H,2-12,15H2,1H3
• InChIKey: ATJQDUXANAPOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• IUPAC Traditional name: 1-{5-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• Synonyms: 6-(azocan-1-ylcarbonyl)-5-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.34519598
• LogD (pH = 7.4): 1.3840345
• Log P: 1.9251144
• Molar Refractivity: 117.8265 cm^3
• Polarizability: 40.355194 Å^3
• Polar Surface Area: 44.09 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: 1.75
• LOG S: -3.43
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 3