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

• ChemBase ID: 224720
• 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)Nc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H21N3O3S/c20-11-7-5-10(6-8-11)17-14(21)4-2-1-3-13-15-12(9-23-13)18-16(22)19-15/h5-8,12-13,15,20H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1
• InChIKey: YDEOZJVNXVKRLR-YDHLFZDLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280630
• PubChem CID: 52905240

CALCULATED PROPERTIES

• Acid pKa: 9.461548
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.450113
• LogD (pH = 7.4): 1.4464295
• Log P: 1.4501603
• Molar Refractivity: 90.3091 cm^3
• Polarizability: 34.528854 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