3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C25H17FN6O5 — CID 178155076

About 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 178155076) has the molecular formula C25H17FN6O5 and a molecular weight of 500.45 g/mol. Its IUPAC name is 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 178155076
• Molecular Formula: C25H17FN6O5
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.12
• IUPAC Name: 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(n2c(=O)oc3ccc(Cc4nc(-c5cccc(-c6ncccn6)c5F)no4)cc32)C(=O)N1
• InChI: InChI=1S/C25H17FN6O5/c26-21-14(22-27-9-2-10-28-22)3-1-4-15(21)23-30-20(37-31-23)12-13-5-7-18-17(11-13)32(25(35)36-18)16-6-8-19(33)29-24(16)34/h1-5,7,9-11,16H,6,8,12H2,(H,29,33,34)
• InChIKey: CYCVTLZBYYSSML-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 146.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 178155076) is 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)oc3ccc(Cc4nc(-c5cccc(-c6ncccn6)c5F)no4)cc32)C(=O)N1.

What is the InChIKey of 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is CYCVTLZBYYSSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN6O5/c26-21-14(22-27-9-2-10-28-22)3-1-4-15(21)23-30-20(37-31-23)12-13-5-7-18-17(11-13)32(25(35)36-18)16-6-8-19(33)29-24(16)34/h1-5,7,9-11,16H,6,8,12H2,(H,29,33,34).

What are the key properties of 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 500.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-(2-fluoro-3-pyrimidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 178155076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).