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

• ChemBase ID: 224443
• Molecular Formular: C17H26N4O2S2
• Molecular Mass: 382.54394
• Monoisotopic Mass: 382.14971809
• SMILES: c1(nc(cs1)C(C)(C)C)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C(Nc1scc(n1)C(C)(C)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H26N4O2S2/c1-17(2,3)12-9-25-16(19-12)20-13(22)7-5-4-6-11-14-10(8-24-11)18-15(23)21-14/h9-11,14H,4-8H2,1-3H3,(H2,18,21,23)(H,19,20,22)/t10-,11-,14-/m0/s1
• InChIKey: FJGPLFLYWRMESO-MJVIPROJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280353
• PubChem CID: 51052384

CALCULATED PROPERTIES

• Acid pKa: 10.7782135
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0276723
• LogD (pH = 7.4): 3.0275023
• Log P: 3.027675
• Molar Refractivity: 101.3038 cm^3
• Polarizability: 39.017303 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