5-(1,2-dithiolan-3-yl)-N-[2-(oxolan-2-yl)-1H-1,3-benzodiazol-5-yl]pentanamide

• ChemBase ID: 227175
• Molecular Formular: C19H25N3O2S2
• Molecular Mass: 391.5507
• Monoisotopic Mass: 391.13881906
• SMILES: n1c([nH]c2c1cc(NC(=O)CCCCC1SSCC1)cc2)C1OCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C1CCCO1)CCCCC1CCSS1
• InChI: InChI=1S/C19H25N3O2S2/c23-18(6-2-1-4-14-9-11-25-26-14)20-13-7-8-15-16(12-13)22-19(21-15)17-5-3-10-24-17/h7-8,12,14,17H,1-6,9-11H2,(H,20,23)(H,21,22)
• InChIKey: VTEPEJKQYXEPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283085
• PubChem CID: 71754307

CALCULATED PROPERTIES

• Acid pKa: 11.140942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.340166
• LogD (pH = 7.4): 3.4001408
• Log P: 3.4010365
• Molar Refractivity: 109.7396 cm^3
• Polarizability: 43.33592 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds