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

• ChemBase ID: 224424
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H23N3O2S/c21-15(18-10-12-6-2-1-3-7-12)9-5-4-8-14-16-13(11-23-14)19-17(22)20-16/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,18,21)(H2,19,20,22)/t13-,14-,16-/m0/s1
• InChIKey: LDXZRRQKXWEUAR-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-benzylpentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-benzylpentanamide

Database IDs

• PubChem SID: 164280334
• PubChem CID: 34318677

CALCULATED PROPERTIES

• Acid pKa: 13.502416
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.4606298
• LogD (pH = 7.4): 1.4606299
• Log P: 1.4606302
• Molar Refractivity: 91.3824 cm^3
• Polarizability: 35.747837 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