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

• ChemBase ID: 224463
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1ccccc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C22H25N3O3S/c26-20(9-5-4-8-19-21-18(14-29-19)24-22(27)25-21)23-15-10-12-17(13-11-15)28-16-6-2-1-3-7-16/h1-3,6-7,10-13,18-19,21H,4-5,8-9,14H2,(H,23,26)(H2,24,25,27)/t18-,19-,21-/m0/s1
• InChIKey: QTTXFKUWAZHULY-ZJOUEHCJSA-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-phenoxyphenyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(4-phenoxyphenyl)pentanamide

Database IDs

• PubChem SID: 164280373
• PubChem CID: 34320786

CALCULATED PROPERTIES

• Acid pKa: 13.364919
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.2540128
• LogD (pH = 7.4): 3.2540123
• Log P: 3.2540128
• Molar Refractivity: 114.569 cm^3
• Polarizability: 44.220486 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds