5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C26H22N4O2S — CID 5048800

About 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 5048800) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
• PubChem CID: 5048800
• Molecular Formula: C26H22N4O2S
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.15
• IUPAC Name: 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCCCC2)SC1=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
• InChI: InChI=1S/C26H22N4O2S/c31-25-23(33-26(27-25)29-13-7-2-8-14-29)16-19-17-30(20-10-3-1-4-11-20)28-24(19)22-15-18-9-5-6-12-21(18)32-22/h1,3-6,9-12,15-17H,2,7-8,13-14H2
• InChIKey: HEGGBEMNVQBPIJ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 63.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

The IUPAC name of 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 5048800) is 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

The canonical SMILES for 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCCC2)SC1=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.

What is the InChIKey of 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

The InChIKey is HEGGBEMNVQBPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c31-25-23(33-26(27-25)29-13-7-2-8-14-29)16-19-17-30(20-10-3-1-4-11-20)28-24(19)22-15-18-9-5-6-12-21(18)32-22/h1,3-6,9-12,15-17H,2,7-8,13-14H2.

What are the key properties of 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 454.56 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 5048800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).