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

• ChemBase ID: 224478
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H21N3O2S/c20-14(17-11-6-2-1-3-7-11)9-5-4-8-13-15-12(10-22-13)18-16(21)19-15/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,17,20)(H2,18,19,21)/t12-,13-,15-/m0/s1
• InChIKey: AUPDCNYCOSUHCW-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-phenylpentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-phenylpentanamide

Database IDs

• PubChem SID: 164280388
• PubChem CID: 34319098

CALCULATED PROPERTIES

• Acid pKa: 13.3353195
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.7537255
• LogD (pH = 7.4): 1.753725
• Log P: 1.7537255
• Molar Refractivity: 88.3282 cm^3
• Polarizability: 33.900974 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