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

C27H28N4O3S2 — CID 3915117

IUPAC4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
SMILESCC1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3Cc3cccnc3)c2)CC(C)O1
InChIInChI=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-
InChIKeyQXYPJCSAXAIXNY-OHYPFYFLSA-N
MW520.68 g/mol
LogP4.69
Rot. Bonds6

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 Name4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
PubChem CID3915117
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC Name4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
SMILESCC1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3Cc3cccnc3)c2)CC(C)O1
InChIInChI=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-
InChIKeyQXYPJCSAXAIXNY-OHYPFYFLSA-N
XLogP4.69
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).