2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 721067
• Molecular Formular: C26H20F3N5O3S
• Molecular Mass: 539.5289096
• Monoisotopic Mass: 539.12389519
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(C(F)(F)F)cccc2)CC1)Cc1nc2n(c1)ccs2
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cn2c(n1)scc2)N1CCN(CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H20F3N5O3S/c27-26(28,29)19-6-2-1-4-17(19)22(35)32-10-8-31(9-11-32)20-7-3-5-18-21(20)24(37)34(23(18)36)15-16-14-33-12-13-38-25(33)30-16/h1-7,12-14H,8-11,15H2
• InChIKey: VUSJBNMRYCJTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}isoindole-1,3-dione
• Synonyms: 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-{4-[2-(trifluoromethyl)benzoyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 78.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 3.22
• LOG S: -7.17

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.447516
• LogD (pH = 7.4): 3.4570074
• Log P: 3.4571297
• Molar Refractivity: 147.1504 cm^3
• Polarizability: 48.65164 Å^3
• Polar Surface Area: 78.23 Å^2