ethyl 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoyl}piperazine-1-carboxylate

• ChemBase ID: 227206
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H28N4O4S/c1-2-25-17(24)21-9-7-20(8-10-21)14(22)6-4-3-5-13-15-12(11-26-13)18-16(23)19-15/h12-13,15H,2-11H2,1H3,(H2,18,19,23)/t12-,13-,15-/m0/s1
• InChIKey: GTEJOJVUTXDGOA-YDHLFZDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanoyl}piperazine-1-carboxylate

Database IDs

• PubChem SID: 164283116
• PubChem CID: 71754338

CALCULATED PROPERTIES

• Acid pKa: 13.4014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.009944719
• LogD (pH = 7.4): 0.009945772
• Log P: 0.009946173
• Molar Refractivity: 98.36 cm^3
• Polarizability: 38.474438 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds