5-(1,2-dithiolan-3-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide

• ChemBase ID: 226244
• Molecular Formular: C12H19N3O2S3
• Molecular Mass: 333.49316
• Monoisotopic Mass: 333.06393986
• SMILES: c1(sc(nn1)COC)NC(=O)CCCCC1SSCC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CCCCC1CCSS1
• InChI: InChI=1S/C12H19N3O2S3/c1-17-8-11-14-15-12(19-11)13-10(16)5-3-2-4-9-6-7-18-20-9/h9H,2-8H2,1H3,(H,13,15,16)
• InChIKey: PHMOGRSDAJNIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282154
• PubChem CID: 71692204

CALCULATED PROPERTIES

• Acid pKa: 10.328664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9563144
• LogD (pH = 7.4): 1.9558345
• Log P: 1.9563205
• Molar Refractivity: 88.3473 cm^3
• Polarizability: 33.07343 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds