1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase ID: 385328
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: c12nc(CC(=O)N3CC(Nc4cc5c(OCCO5)cc4)CCC3)cn1ccs2
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C20H22N4O3S/c25-19(11-16-13-24-6-9-28-20(24)22-16)23-5-1-2-15(12-23)21-14-3-4-17-18(10-14)27-8-7-26-17/h3-4,6,9-10,13,15,21H,1-2,5,7-8,11-12H2
• InChIKey: XBRSCMXQDGPPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC Traditional name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5190814
• LogD (pH = 7.4): 1.7075199
• Log P: 1.710455
• Molar Refractivity: 118.515 cm^3
• Polarizability: 40.430515 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -4.77
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 4