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

• ChemBase ID: 224790
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1c(O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H21N3O3S/c20-12-6-2-1-5-10(12)17-14(21)8-4-3-7-13-15-11(9-23-13)18-16(22)19-15/h1-2,5-6,11,13,15,20H,3-4,7-9H2,(H,17,21)(H2,18,19,22)/t11-,13-,15-/m0/s1
• InChIKey: TVZJJWGVJKFQSV-WHOFXGATSA-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-hydroxyphenyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-hydroxyphenyl)pentanamide

Database IDs

• PubChem SID: 164280700
• PubChem CID: 52905318

CALCULATED PROPERTIES

• Acid pKa: 8.787857
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.4499379
• LogD (pH = 7.4): 1.4328506
• Log P: 1.4501603
• Molar Refractivity: 90.3091 cm^3
• Polarizability: 34.530815 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds