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

• ChemBase ID: 224453
• Molecular Formular: C18H25N3O2S2
• Molecular Mass: 379.54
• Monoisotopic Mass: 379.13881906
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCCSc1ccccc1
• Canonical SMILES: O=C(NCCSc1ccccc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H25N3O2S2/c22-16(19-10-11-24-13-6-2-1-3-7-13)9-5-4-8-15-17-14(12-25-15)20-18(23)21-17/h1-3,6-7,14-15,17H,4-5,8-12H2,(H,19,22)(H2,20,21,23)/t14-,15-,17-/m0/s1
• InChIKey: QXUTWLSSPKFZED-ZOBUZTSGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280363
• PubChem CID: 34440680

CALCULATED PROPERTIES

• Acid pKa: 13.492097
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.9064089
• LogD (pH = 7.4): 1.9064094
• Log P: 1.9064097
• Molar Refractivity: 103.8209 cm^3
• Polarizability: 40.636806 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds