5-(1,2-dithiolan-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]pentanamide

• ChemBase ID: 226565
• Molecular Formular: C13H21N3OS2
• Molecular Mass: 299.45534
• Monoisotopic Mass: 299.11260431
• SMILES: n1c(c[nH]c1)CCNC(=O)CCCCC1SSCC1
• Canonical SMILES: O=C(NCCc1c[nH]cn1)CCCCC1SSCC1
• InChI: InChI=1S/C13H21N3OS2/c17-13(15-7-5-11-9-14-10-16-11)4-2-1-3-12-6-8-18-19-12/h9-10,12H,1-8H2,(H,14,16)(H,15,17)
• InChIKey: PVFLLEOWLJKVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dithiolan-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]pentanamide
• IUPAC Traditional name: 5-(1,2-dithiolan-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]pentanamide

Database IDs

• PubChem SID: 164282475
• PubChem CID: 18358061

CALCULATED PROPERTIES

• Acid pKa: 13.100692
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6658998
• LogD (pH = 7.4): 1.4029737
• Log P: 1.4550006
• Molar Refractivity: 82.8349 cm^3
• Polarizability: 32.20764 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds