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

• ChemBase ID: 224449
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H24N4O3S/c1-11(23)19-12-6-8-13(9-7-12)20-16(24)5-3-2-4-15-17-14(10-26-15)21-18(25)22-17/h6-9,14-15,17H,2-5,10H2,1H3,(H,19,23)(H,20,24)(H2,21,22,25)/t14-,15-,17-/m0/s1
• InChIKey: BCNZMCCCLYVMEO-ZOBUZTSGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280359
• PubChem CID: 46666866

CALCULATED PROPERTIES

• Acid pKa: 13.3136635
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.9914359
• LogD (pH = 7.4): 0.9914354
• Log P: 0.9914359
• Molar Refractivity: 103.1912 cm^3
• Polarizability: 38.808308 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds