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

• ChemBase ID: 224623
• Molecular Formular: C17H29N3O2S
• Molecular Mass: 339.49606
• Monoisotopic Mass: 339.19804818
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H29N3O2S/c21-15(18-12-7-3-1-2-4-8-12)10-6-5-9-14-16-13(11-23-14)19-17(22)20-16/h12-14,16H,1-11H2,(H,18,21)(H2,19,20,22)/t13-,14-,16-/m0/s1
• InChIKey: JEUNPXYBTGRPPU-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-cycloheptylpentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-cycloheptylpentanamide

Database IDs

• PubChem SID: 164280533
• PubChem CID: 25403195

CALCULATED PROPERTIES

• Acid pKa: 13.432791
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.9799916
• LogD (pH = 7.4): 1.9799958
• Log P: 1.9799963
• Molar Refractivity: 92.385 cm^3
• Polarizability: 36.485203 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds