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

• ChemBase ID: 224440
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• 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/C15H21N3O3S/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/h3-4,7,11-12,14H,1-2,5-6,8-9H2,(H,16,19)(H2,17,18,20)/t11-,12-,14-/m0/s1
• InChIKey: YQFZYZVOPLZDIL-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-(furan-2-ylmethyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(furan-2-ylmethyl)pentanamide

Database IDs

• PubChem SID: 164280350
• PubChem CID: 51052381

CALCULATED PROPERTIES

• Acid pKa: 13.28768
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.52087647
• LogD (pH = 7.4): 0.52087635
• Log P: 0.5208769
• Molar Refractivity: 83.7733 cm^3
• Polarizability: 32.66494 Å^3
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds