N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-5-(1,2-dithiolan-3-yl)pentanamide

• ChemBase ID: 228097
• Molecular Formular: C16H18N2O3S2
• Molecular Mass: 350.45572
• Monoisotopic Mass: 350.07588445
• SMILES: N1C(=O)c2c(C1=O)ccc(c2)NC(=O)CCCCC1SSCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)NC2=O)CCCCC1SSCC1
• InChI: InChI=1S/C16H18N2O3S2/c19-14(4-2-1-3-11-7-8-22-23-11)17-10-5-6-12-13(9-10)16(21)18-15(12)20/h5-6,9,11H,1-4,7-8H2,(H,17,19)(H,18,20,21)
• InChIKey: HDAIXNAFVRBPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-5-(1,2-dithiolan-3-yl)pentanamide
• IUPAC Traditional name: N-(1,3-dioxo-2H-isoindol-5-yl)-5-(1,2-dithiolan-3-yl)pentanamide

Database IDs

• PubChem SID: 164284007
• PubChem CID: 71755214

CALCULATED PROPERTIES

• Log P: 2.2682586
• Molar Refractivity: 95.9055 cm^3
• Polarizability: 35.533466 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.371919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2676451
• LogD (pH = 7.4): 2.2247276

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds