methyl 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: 226886
• Molecular Formular: C16H22N4O4S2
• Molecular Mass: 398.50028
• Monoisotopic Mass: 398.1082472
• SMILES: c1(sc(nc1C)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H22N4O4S2/c1-8-13(14(22)24-2)26-16(17-8)19-11(21)6-4-3-5-10-12-9(7-25-10)18-15(23)20-12/h9-10,12H,3-7H2,1-2H3,(H,17,19,21)(H2,18,20,23)/t9-,10-,12-/m0/s1
• InChIKey: PSYMLJBEWIEZNA-NHCYSSNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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: methyl 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: 164282796
• PubChem CID: 71754033

CALCULATED PROPERTIES

• Acid pKa: 10.61707
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3640517
• LogD (pH = 7.4): 1.3638047
• Log P: 1.3640549
• Molar Refractivity: 99.4108 cm^3
• Polarizability: 38.053722 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds