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

• ChemBase ID: 224434
• Molecular Formular: C12H17N5O2S2
• Molecular Mass: 327.42568
• Monoisotopic Mass: 327.08236681
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1scnn1
• Canonical SMILES: O=C1N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1scnn1
• InChI: InChI=1S/C12H17N5O2S2/c18-9(15-12-17-13-6-21-12)4-2-1-3-8-10-7(5-20-8)14-11(19)16-10/h6-8,10H,1-5H2,(H2,14,16,19)(H,15,17,18)/t7-,8-,10-/m0/s1
• InChIKey: RZRREEQMGRHRCL-NRPADANISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280344
• PubChem CID: 51052379

CALCULATED PROPERTIES

• Acid pKa: 10.344726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2130154
• LogD (pH = 7.4): 0.21255332
• Log P: 0.21302164
• Molar Refractivity: 83.1327 cm^3
• Polarizability: 30.971703 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds