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

• ChemBase ID: 224741
• Molecular Formular: C17H23N3O2S2
• Molecular Mass: 365.51342
• Monoisotopic Mass: 365.12316899
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H23N3O2S2/c1-23-12-6-4-5-11(9-12)18-15(21)8-3-2-7-14-16-13(10-24-14)19-17(22)20-16/h4-6,9,13-14,16H,2-3,7-8,10H2,1H3,(H,18,21)(H2,19,20,22)/t13-,14-,16-/m0/s1
• InChIKey: LNPBKBXCFFWOGJ-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-[3-(methylsulfanyl)phenyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[3-(methylsulfanyl)phenyl]pentanamide

Database IDs

• PubChem SID: 164280651
• PubChem CID: 34407756

CALCULATED PROPERTIES

• Acid pKa: 13.275638
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.3819427
• LogD (pH = 7.4): 2.3819423
• Log P: 2.3819427
• Molar Refractivity: 101.0871 cm^3
• Polarizability: 38.784996 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