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

• ChemBase ID: 224455
• Molecular Formular: C13H18N4O2S2
• Molecular Mass: 326.43762
• Monoisotopic Mass: 326.08711784
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1nccs1
• Canonical SMILES: O=C1N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H18N4O2S2/c18-10(16-13-14-5-6-20-13)4-2-1-3-9-11-8(7-21-9)15-12(19)17-11/h5-6,8-9,11H,1-4,7H2,(H,14,16,18)(H2,15,17,19)/t8-,9-,11-/m0/s1
• InChIKey: SMPDCQOJQBMOAB-QXEWZRGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280365
• PubChem CID: 51052392

CALCULATED PROPERTIES

• Acid pKa: 10.780936
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0967652
• LogD (pH = 7.4): 1.0965967
• Log P: 1.0967684
• Molar Refractivity: 83.0099 cm^3
• Polarizability: 31.779688 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds