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

• ChemBase ID: 224570
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCc1ncccc1
• Canonical SMILES: O=C(NCc1ccccn1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H22N4O2S/c21-14(18-9-11-5-3-4-8-17-11)7-2-1-6-13-15-12(10-23-13)19-16(22)20-15/h3-5,8,12-13,15H,1-2,6-7,9-10H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
• InChIKey: BXPLFAOYEBEBLH-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-(pyridin-2-ylmethyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-2-ylmethyl)pentanamide

Database IDs

• PubChem SID: 164280480
• PubChem CID: 52905101

CALCULATED PROPERTIES

• Acid pKa: 13.462023
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.30644676
• LogD (pH = 7.4): 0.32419792
• Log P: 0.3244297
• Molar Refractivity: 88.7033 cm^3
• Polarizability: 34.867474 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds