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

• ChemBase ID: 224439
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H23N3O3S/c1-23-13-7-3-2-6-11(13)18-15(21)9-5-4-8-14-16-12(10-24-14)19-17(22)20-16/h2-3,6-7,12,14,16H,4-5,8-10H2,1H3,(H,18,21)(H2,19,20,22)/t12-,14-,16-/m0/s1
• InChIKey: UCBRGBVONSHNFK-NOLJZWGESA-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-methoxyphenyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-methoxyphenyl)pentanamide

Database IDs

• PubChem SID: 164280349
• PubChem CID: 34319496

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.5960542
• LogD (pH = 7.4): 1.5960505
• Log P: 1.5960543
• Molar Refractivity: 94.7914 cm^3
• Polarizability: 36.43554 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.432752
• H Acceptors: 3
• H Donor: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds