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

• ChemBase ID: 224465
• Molecular Formular: C14H25N3O2S
• Molecular Mass: 299.4322
• Monoisotopic Mass: 299.16674806
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C
• InChI: InChI=1S/C14H25N3O2S/c1-9(2)7-15-12(18)6-4-3-5-11-13-10(8-20-11)16-14(19)17-13/h9-11,13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19)/t10-,11-,13-/m0/s1
• InChIKey: ZIXOBRGRPKZULJ-GVXVVHGQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280375
• PubChem CID: 51052397

CALCULATED PROPERTIES

• Acid pKa: 13.4931965
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.9804571
• LogD (pH = 7.4): 0.9804599
• Log P: 0.9804603
• Molar Refractivity: 80.514 cm^3
• Polarizability: 31.697247 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