4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine

C27H28N4O3S2 — CID 3915117

About 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine

4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine (PubChem CID 3915117) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
• PubChem CID: 3915117
• Molecular Formula: C27H28N4O3S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.16
• IUPAC Name: 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
• SMILES: CC1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3Cc3cccnc3)c2)CC(C)O1
• InChI: InChI=1S/C27H28N4O3S2/c1-20-16-30(17-21(2)34-20)36(32,33)25-12-6-9-23(14-25)26-19-35-27(29-24-10-4-3-5-11-24)31(26)18-22-8-7-13-28-15-22/h3-15,19-21H,16-18H2,1-2H3/b29-27-
• InChIKey: QXYPJCSAXAIXNY-OHYPFYFLSA-N
• XLogP: 4.69
• TPSA: 76.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine (CID 3915117) is 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine is CC1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3Cc3cccnc3)c2)CC(C)O1.

What is the InChIKey of 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?

The InChIKey is QXYPJCSAXAIXNY-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-20-16-30(17-21(2)34-20)36(32,33)25-12-6-9-23(14-25)26-19-35-27(29-24-10-4-3-5-11-24)31(26)18-22-8-7-13-28-15-22/h3-15,19-21H,16-18H2,1-2H3/b29-27-.

What are the key properties of 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?

4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine has a molecular weight of 520.68 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3915117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).