5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide

• ChemBase ID: 224630
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCCO2)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C19H25N3O4S/c23-17(20-12-6-7-14-15(10-12)26-9-3-8-25-14)5-2-1-4-16-18-13(11-27-16)21-19(24)22-18/h6-7,10,13,16,18H,1-5,8-9,11H2,(H,20,23)(H2,21,22,24)/t13-,16-,18-/m0/s1
• InChIKey: JPTGACNJCHTYIE-OWQGQXMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide

Database IDs

• PubChem SID: 164280540
• PubChem CID: 32338797

CALCULATED PROPERTIES

• Acid pKa: 13.327278
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3268178
• LogD (pH = 7.4): 1.3268174
• Log P: 1.3268178
• Molar Refractivity: 104.151 cm^3
• Polarizability: 40.0893 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds