N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-5-(1,2-dithiolan-3-yl)pentanamide

• ChemBase ID: 226239
• Molecular Formular: C14H20N2OS3
• Molecular Mass: 328.5164
• Monoisotopic Mass: 328.07377627
• SMILES: c1(nc2c(s1)CCC2)NC(=O)CCCCC1SSCC1
• Canonical SMILES: O=C(Nc1sc2c(n1)CCC2)CCCCC1CCSS1
• InChI: InChI=1S/C14H20N2OS3/c17-13(7-2-1-4-10-8-9-18-20-10)16-14-15-11-5-3-6-12(11)19-14/h10H,1-9H2,(H,15,16,17)
• InChIKey: RYGRRNZTEGMGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-5-(1,2-dithiolan-3-yl)pentanamide
• IUPAC Traditional name: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-5-(1,2-dithiolan-3-yl)pentanamide

Database IDs

• PubChem SID: 164282149
• PubChem CID: 71692202

CALCULATED PROPERTIES

• Acid pKa: 10.867266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9051611
• LogD (pH = 7.4): 3.9050243
• Log P: 3.905165
• Molar Refractivity: 89.7259 cm^3
• Polarizability: 34.133606 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