5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[(2-chlorophenyl)methyl]pentanamide

• ChemBase ID: 224429
• Molecular Formular: C17H22ClN3O2S
• Molecular Mass: 367.89348
• Monoisotopic Mass: 367.11212564
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H22ClN3O2S/c18-12-6-2-1-5-11(12)9-19-15(22)8-4-3-7-14-16-13(10-24-14)20-17(23)21-16/h1-2,5-6,13-14,16H,3-4,7-10H2,(H,19,22)(H2,20,21,23)/t13-,14-,16-/m0/s1
• InChIKey: IPEHXXSDRDYVOP-DZKIICNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[(2-chlorophenyl)methyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[(2-chlorophenyl)methyl]pentanamide

Database IDs

• PubChem SID: 164280339
• PubChem CID: 34363272

CALCULATED PROPERTIES

• Acid pKa: 13.467582
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.0646744
• LogD (pH = 7.4): 2.0646746
• Log P: 2.0646749
• Molar Refractivity: 96.1872 cm^3
• Polarizability: 37.644085 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds