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

• ChemBase ID: 224408
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N5O2S/c23-14(21-16-18-10-5-1-2-6-11(10)19-16)8-4-3-7-13-15-12(9-25-13)20-17(24)22-15/h1-2,5-6,12-13,15H,3-4,7-9H2,(H2,20,22,24)(H2,18,19,21,23)/t12-,13-,15-/m0/s1
• InChIKey: QDYXIHIQPXFPQO-YDHLFZDLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280318
• PubChem CID: 25417668

CALCULATED PROPERTIES

• Acid pKa: 9.689614
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.7237285
• LogD (pH = 7.4): 1.7221804
• Log P: 1.7242337
• Molar Refractivity: 96.712 cm^3
• Polarizability: 38.217934 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds