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

• ChemBase ID: 224446
• Molecular Formular: C16H20BrN3O2S
• Molecular Mass: 398.3179
• Monoisotopic Mass: 397.0459599
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc(Br)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Br)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H20BrN3O2S/c17-10-4-3-5-11(8-10)18-14(21)7-2-1-6-13-15-12(9-23-13)19-16(22)20-15/h3-5,8,12-13,15H,1-2,6-7,9H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
• InChIKey: XPRUUGMYULYWEK-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-(3-bromophenyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(3-bromophenyl)pentanamide

Database IDs

• PubChem SID: 164280356
• PubChem CID: 34319306

CALCULATED PROPERTIES

• Acid pKa: 13.261996
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.522478
• LogD (pH = 7.4): 2.5224776
• Log P: 2.522478
• Molar Refractivity: 95.951 cm^3
• Polarizability: 36.7229 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