2-[(2S)-4-(methylsulfanyl)-1-oxo-1-[2-(pyridin-3-yl)piperidin-1-yl]butan-2-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 187777
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: N1(C(=O)c2c(C1=O)cccc2)[C@H](C(=O)N1C(c2cnccc2)CCCC1)CCSC
• Canonical SMILES: CSCC[C@H](N1C(=O)c2c(C1=O)cccc2)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H25N3O3S/c1-30-14-11-20(26-21(27)17-8-2-3-9-18(17)22(26)28)23(29)25-13-5-4-10-19(25)16-7-6-12-24-15-16/h2-3,6-9,12,15,19-20H,4-5,10-11,13-14H2,1H3/t19?,20-/m0/s1
• InChIKey: AQMZUPRJMBCWNX-ANYOKISRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-4-(methylsulfanyl)-1-oxo-1-[2-(pyridin-3-yl)piperidin-1-yl]butan-2-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2S)-4-(methylsulfanyl)-1-oxo-1-[2-(pyridin-3-yl)piperidin-1-yl]butan-2-yl]isoindole-1,3-dione

Database IDs

• PubChem SID: 164243687
• PubChem CID: 16396895

CALCULATED PROPERTIES

• Acid pKa: 15.283905
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6040223
• LogD (pH = 7.4): 2.6716654
• Log P: 2.6726184
• Molar Refractivity: 117.7622 cm^3
• Polarizability: 44.78499 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds