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

• ChemBase ID: 224592
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H22N4O3S/c1-23-14-7-6-10(8-17-14)18-13(21)5-3-2-4-12-15-11(9-24-12)19-16(22)20-15/h6-8,11-12,15H,2-5,9H2,1H3,(H,18,21)(H2,19,20,22)/t11-,12-,15-/m0/s1
• InChIKey: JYQQRCLRGXRWLB-HUBLWGQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280502
• PubChem CID: 34367354

CALCULATED PROPERTIES

• Acid pKa: 12.897533
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.97268724
• LogD (pH = 7.4): 0.9728362
• Log P: 0.97283936
• Molar Refractivity: 92.948 cm^3
• Polarizability: 35.569294 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds