ethyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 224442
• Molecular Formular: C17H24N4O4S2
• Molecular Mass: 412.52686
• Monoisotopic Mass: 412.12389727
• SMILES: c1(sc(nc1C)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H24N4O4S2/c1-3-25-15(23)14-9(2)18-17(27-14)20-12(22)7-5-4-6-11-13-10(8-26-11)19-16(24)21-13/h10-11,13H,3-8H2,1-2H3,(H,18,20,22)(H2,19,21,24)/t10-,11-,13-/m0/s1
• InChIKey: BYKLBMOVAVAIGQ-GVXVVHGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• PubChem SID: 164280352
• PubChem CID: 51052383

CALCULATED PROPERTIES

• Acid pKa: 10.616788
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7208596
• LogD (pH = 7.4): 1.7206125
• Log P: 1.7208629
• Molar Refractivity: 104.1594 cm^3
• Polarizability: 39.87761 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds