5-(1,2-dithiolan-3-yl)-N-(pyridin-3-ylmethyl)pentanamide

• ChemBase ID: 226777
• Molecular Formular: C14H20N2OS2
• Molecular Mass: 296.4514
• Monoisotopic Mass: 296.10170527
• SMILES: S1SCCC1CCCCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCCCC1SSCC1
• InChI: InChI=1S/C14H20N2OS2/c17-14(16-11-12-4-3-8-15-10-12)6-2-1-5-13-7-9-18-19-13/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,16,17)
• InChIKey: ZYROUUFRNHKZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282687
• PubChem CID: 71753929

CALCULATED PROPERTIES

• Acid pKa: 15.352389
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9647739
• LogD (pH = 7.4): 2.0362997
• Log P: 2.0373135
• Molar Refractivity: 83.546 cm^3
• Polarizability: 32.644844 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds