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

• ChemBase ID: 226805
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)OC
• InChI: InChI=1S/C18H25N3O4S/c1-24-11-7-8-14(25-2)12(9-11)19-16(22)6-4-3-5-15-17-13(10-26-15)20-18(23)21-17/h7-9,13,15,17H,3-6,10H2,1-2H3,(H,19,22)(H2,20,21,23)/t13-,15-,17-/m0/s1
• InChIKey: OTKXQVAKISGUSV-QRTARXTBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282715
• PubChem CID: 34366842

CALCULATED PROPERTIES

• Acid pKa: 12.202333
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4383829
• LogD (pH = 7.4): 1.4383765
• Log P: 1.438383
• Molar Refractivity: 101.2546 cm^3
• Polarizability: 38.973263 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds