2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 558014
• Molecular Formular: C18H24N4OS2
• Molecular Mass: 376.53936
• Monoisotopic Mass: 376.13915341
• SMILES: c12n(c(c(n1)C)CN1CC(N(Cc3sccc3)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H24N4OS2/c1-14-17(22-7-10-25-18(22)19-14)13-20-5-6-21(15(11-20)4-8-23)12-16-3-2-9-24-16/h2-3,7,9-10,15,23H,4-6,8,11-13H2,1H3
• InChIKey: MBGOLBCRQDJXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81593114
• LogD (pH = 7.4): 0.96216667
• Log P: 1.7001177
• Molar Refractivity: 114.9046 cm^3
• Polarizability: 39.666847 Å^3
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -2.17
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 6