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

• ChemBase ID: 224891
• Molecular Formular: C14H20N4O2S2
• Molecular Mass: 340.4642
• Monoisotopic Mass: 340.1027679
• SMILES: c1(nc(cs1)C)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C(Nc1scc(n1)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C14H20N4O2S2/c1-8-6-22-14(15-8)17-11(19)5-3-2-4-10-12-9(7-21-10)16-13(20)18-12/h6,9-10,12H,2-5,7H2,1H3,(H,15,17,19)(H2,16,18,20)/t9-,10-,12-/m0/s1
• InChIKey: KHAJONDSQMHQJV-NHCYSSNCSA-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-methyl-1,3-thiazol-2-yl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)pentanamide

Database IDs

• PubChem SID: 164280801
• PubChem CID: 52716207

CALCULATED PROPERTIES

• Acid pKa: 10.782528
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2281356
• LogD (pH = 7.4): 1.2279675
• Log P: 1.2281384
• Molar Refractivity: 87.6014 cm^3
• Polarizability: 33.526978 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds