ethyl 1-[5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate

C33H37N5O5S2 — CID 4701168

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

ethyl 1-[5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 4701168) has the molecular formula C33H37N5O5S2 and a molecular weight of 647.82 g/mol. Its IUPAC name is ethyl 1-[5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
• PubChem CID: 4701168
• Molecular Formula: C33H37N5O5S2
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.22
• IUPAC Name: ethyl 1-[5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-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)N4CCCCCC4)c3)S2)CC1
• InChI: InChI=1S/C33H37N5O5S2/c1-2-43-32(40)24-15-19-36(20-16-24)33-34-31(39)29(44-33)22-26-23-38(27-12-6-5-7-13-27)35-30(26)25-11-10-14-28(21-25)45(41,42)37-17-8-3-4-9-18-37/h5-7,10-14,21-24H,2-4,8-9,15-20H2,1H3
• InChIKey: BTOQDKABKRCIFH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 114.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 4701168) is ethyl 1-[5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-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-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-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)N4CCCCCC4)c3)S2)CC1.

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

The InChIKey is BTOQDKABKRCIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5S2/c1-2-43-32(40)24-15-19-36(20-16-24)33-34-31(39)29(44-33)22-26-23-38(27-12-6-5-7-13-27)35-30(26)25-11-10-14-28(21-25)45(41,42)37-17-8-3-4-9-18-37/h5-7,10-14,21-24H,2-4,8-9,15-20H2,1H3.

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

ethyl 1-[5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 647.82 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 4701168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).