4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}benzamide

• ChemBase ID: 224468
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H22N4O3S/c18-16(23)10-5-7-11(8-6-10)19-14(22)4-2-1-3-13-15-12(9-25-13)20-17(24)21-15/h5-8,12-13,15H,1-4,9H2,(H2,18,23)(H,19,22)(H2,20,21,24)/t12-,13-,15-/m0/s1
• InChIKey: PMCIYDWENIFQBM-YDHLFZDLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280378
• PubChem CID: 25908901

CALCULATED PROPERTIES

• Acid pKa: 13.14583
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.6043657
• LogD (pH = 7.4): 0.6043652
• Log P: 0.6043658
• Molar Refractivity: 97.4066 cm^3
• Polarizability: 36.775764 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds