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

• ChemBase ID: 227349
• Molecular Formular: C17H21N7O2S
• Molecular Mass: 387.45934
• Monoisotopic Mass: 387.14774395
• SMILES: n1(nnnc1)c1cc(NC(=O)CCCC[C@H]2[C@H]3NC(=O)N[C@H]3CS2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnn1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H21N7O2S/c25-15(19-11-4-3-5-12(8-11)24-10-18-22-23-24)7-2-1-6-14-16-13(9-27-14)20-17(26)21-16/h3-5,8,10,13-14,16H,1-2,6-7,9H2,(H,19,25)(H2,20,21,26)/t13-,14-,16-/m0/s1
• InChIKey: IFUJLMJEPKIIFC-DZKIICNBSA-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-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pentanamide

Database IDs

• PubChem SID: 164283259
• PubChem CID: 71754479

CALCULATED PROPERTIES

• Acid pKa: 13.279655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7911498
• LogD (pH = 7.4): 0.7911494
• Log P: 0.79114985
• Molar Refractivity: 105.2631 cm^3
• Polarizability: 39.27157 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds