5-(1,2-dithiolan-3-yl)-N-(2-methyl-1H-1,3-benzodiazol-5-yl)pentanamide

• ChemBase ID: 227102
• Molecular Formular: C16H21N3OS2
• Molecular Mass: 335.48744
• Monoisotopic Mass: 335.11260431
• SMILES: n1c2c([nH]c1C)ccc(c2)NC(=O)CCCCC1SSCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C)CCCCC1SSCC1
• InChI: InChI=1S/C16H21N3OS2/c1-11-17-14-7-6-12(10-15(14)18-11)19-16(20)5-3-2-4-13-8-9-21-22-13/h6-7,10,13H,2-5,8-9H2,1H3,(H,17,18)(H,19,20)
• InChIKey: AZDAUTCBYJJBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283012
• PubChem CID: 71754239

CALCULATED PROPERTIES

• Acid pKa: 12.6860285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1662424
• LogD (pH = 7.4): 2.9234695
• Log P: 2.9574041
• Molar Refractivity: 95.9999 cm^3
• Polarizability: 37.776234 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds