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

• ChemBase ID: 224794
• Molecular Formular: C15H25N3O3S
• Molecular Mass: 327.4423
• Monoisotopic Mass: 327.16166268
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C15H25N3O3S/c19-13(16-8-10-4-3-7-21-10)6-2-1-5-12-14-11(9-22-12)17-15(20)18-14/h10-12,14H,1-9H2,(H,16,19)(H2,17,18,20)/t10?,11-,12-,14-/m0/s1
• InChIKey: DEQKPRCSJSDVRZ-WBGPXRNDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280704
• PubChem CID: 52994387

CALCULATED PROPERTIES

• Acid pKa: 13.491831
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.15474485
• LogD (pH = 7.4): 0.1547458
• Log P: 0.15474613
• Molar Refractivity: 85.0245 cm^3
• Polarizability: 33.53594 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds