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

• ChemBase ID: 224441
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(NCCc1ccccc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H25N3O2S/c22-16(19-11-10-13-6-2-1-3-7-13)9-5-4-8-15-17-14(12-24-15)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: MQZSSYAZDPGHRB-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-phenylethyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-phenylethyl)pentanamide

Database IDs

• PubChem SID: 164280351
• PubChem CID: 51052382

CALCULATED PROPERTIES

• Acid pKa: 13.492907
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.7492906
• LogD (pH = 7.4): 1.7492911
• Log P: 1.7492914
• Molar Refractivity: 96.1374 cm^3
• Polarizability: 37.58887 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds