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

• ChemBase ID: 224288
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C13H21N3O2S/c17-11(14-8-5-6-8)4-2-1-3-10-12-9(7-19-10)15-13(18)16-12/h8-10,12H,1-7H2,(H,14,17)(H2,15,16,18)/t9-,10-,12-/m0/s1
• InChIKey: CYIFCKYWNRMSCG-NHCYSSNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280198
• PubChem CID: 47337154

CALCULATED PROPERTIES

• Acid pKa: 13.431931
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.20172043
• LogD (pH = 7.4): 0.20172127
• Log P: 0.20172164
• Molar Refractivity: 73.981 cm^3
• Polarizability: 29.14504 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