5-(1,2-dithiolan-3-yl)-N-(6-methoxypyridin-3-yl)pentanamide

• ChemBase ID: 227303
• Molecular Formular: C14H20N2O2S2
• Molecular Mass: 312.4508
• Monoisotopic Mass: 312.09661989
• SMILES: n1c(ccc(NC(=O)CCCCC2SSCC2)c1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)CCCCC1SSCC1
• InChI: InChI=1S/C14H20N2O2S2/c1-18-14-7-6-11(10-15-14)16-13(17)5-3-2-4-12-8-9-19-20-12/h6-7,10,12H,2-5,8-9H2,1H3,(H,16,17)
• InChIKey: HVYMKYDBDSFMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dithiolan-3-yl)-N-(6-methoxypyridin-3-yl)pentanamide
• IUPAC Traditional name: 5-(1,2-dithiolan-3-yl)-N-(6-methoxypyridin-3-yl)pentanamide

Database IDs

• PubChem SID: 164283213
• PubChem CID: 47116430

CALCULATED PROPERTIES

• Acid pKa: 13.11374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.767043
• LogD (pH = 7.4): 2.7671924
• Log P: 2.7671952
• Molar Refractivity: 87.2685 cm^3
• Polarizability: 33.32465 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds