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

• ChemBase ID: 226000
• Molecular Formular: C12H18N2OS3
• Molecular Mass: 302.47912
• Monoisotopic Mass: 302.05812621
• SMILES: c1(ncc(s1)C)NC(=O)CCCCC1SSCC1
• Canonical SMILES: Cc1cnc(s1)NC(=O)CCCCC1CCSS1
• InChI: InChI=1S/C12H18N2OS3/c1-9-8-13-12(17-9)14-11(15)5-3-2-4-10-6-7-16-18-10/h8,10H,2-7H2,1H3,(H,13,14,15)
• InChIKey: AAAQYCLBMKRMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281910
• PubChem CID: 24645368

CALCULATED PROPERTIES

• Acid pKa: 10.877573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.536979
• LogD (pH = 7.4): 3.5368474
• Log P: 3.536985
• Molar Refractivity: 82.3867 cm^3
• Polarizability: 31.264528 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds