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

• ChemBase ID: 224425
• Molecular Formular: C15H27N3O2S
• Molecular Mass: 313.45878
• Monoisotopic Mass: 313.18239812
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C
• InChI: InChI=1S/C15H27N3O2S/c1-10(2)7-8-16-13(19)6-4-3-5-12-14-11(9-21-12)17-15(20)18-14/h10-12,14H,3-9H2,1-2H3,(H,16,19)(H2,17,18,20)/t11-,12-,14-/m0/s1
• InChIKey: YVTTZQWFWLOADF-OBJOEFQTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280335
• PubChem CID: 51052371

CALCULATED PROPERTIES

• Acid pKa: 13.493366
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.3470736
• LogD (pH = 7.4): 1.3470749
• Log P: 1.3470752
• Molar Refractivity: 85.192 cm^3
• Polarizability: 33.533184 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds