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

• ChemBase ID: 225798
• Molecular Formular: C18H21N5O2S2
• Molecular Mass: 403.52164
• Monoisotopic Mass: 403.11366694
• SMILES: c1(nc(cs1)c1cnccc1)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C(Nc1scc(n1)c1cccnc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H21N5O2S2/c24-15(22-18-21-12(9-27-18)11-4-3-7-19-8-11)6-2-1-5-14-16-13(10-26-14)20-17(25)23-16/h3-4,7-9,13-14,16H,1-2,5-6,10H2,(H2,20,23,25)(H,21,22,24)/t13-,14-,16-/m0/s1
• InChIKey: ARPOIBVDIYNDPF-DZKIICNBSA-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-(pyridin-3-yl)-1,3-thiazol-2-yl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]pentanamide

Database IDs

• PubChem SID: 164281708
• PubChem CID: 71753569

CALCULATED PROPERTIES

• Acid pKa: 10.759249
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8924358
• LogD (pH = 7.4): 1.9117358
• Log P: 1.9121716
• Molar Refractivity: 105.6172 cm^3
• Polarizability: 41.754593 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds