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

• ChemBase ID: 224436
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C19H27N3O3S/c1-25-14-8-6-13(7-9-14)10-11-20-17(23)5-3-2-4-16-18-15(12-26-16)21-19(24)22-18/h6-9,15-16,18H,2-5,10-12H2,1H3,(H,20,23)(H2,21,22,24)/t15-,16-,18-/m0/s1
• InChIKey: KTYMTAOQNIDBHI-BQFCYCMXSA-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-(4-methoxyphenyl)ethyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]pentanamide

Database IDs

• PubChem SID: 164280346
• PubChem CID: 34362656

CALCULATED PROPERTIES

• Acid pKa: 13.491936
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5916194
• LogD (pH = 7.4): 1.5916198
• Log P: 1.5916202
• Molar Refractivity: 102.6006 cm^3
• Polarizability: 40.117393 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds