ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate

C31H33N5O6S2 — CID 4700606

About ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 4700606) has the molecular formula C31H33N5O6S2 and a molecular weight of 635.77 g/mol. Its IUPAC name is ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
• PubChem CID: 4700606
• Molecular Formula: C31H33N5O6S2
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.19
• IUPAC Name: ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCOCC4)c3)S2)CC1
• InChI: InChI=1S/C31H33N5O6S2/c1-2-42-30(38)22-11-13-34(14-12-22)31-32-29(37)27(43-31)20-24-21-36(25-8-4-3-5-9-25)33-28(24)23-7-6-10-26(19-23)44(39,40)35-15-17-41-18-16-35/h3-10,19-22H,2,11-18H2,1H3
• InChIKey: LQULWGFNSOPYGO-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 123.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 4700606) is ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCOCC4)c3)S2)CC1.

What is the InChIKey of ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The InChIKey is LQULWGFNSOPYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6S2/c1-2-42-30(38)22-11-13-34(14-12-22)31-32-29(37)27(43-31)20-24-21-36(25-8-4-3-5-9-25)33-28(24)23-7-6-10-26(19-23)44(39,40)35-15-17-41-18-16-35/h3-10,19-22H,2,11-18H2,1H3.

What are the key properties of ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 635.77 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 4700606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).