2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C26H27N5O4 — CID 55578891

About 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 55578891) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
• PubChem CID: 55578891
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
• SMILES: Cc1ccc(-c2noc(C(C)N3CCN(C(=O)CCN4C(=O)c5ccccc5C4=O)CC3)n2)cc1
• InChI: InChI=1S/C26H27N5O4/c1-17-7-9-19(10-8-17)23-27-24(35-28-23)18(2)29-13-15-30(16-14-29)22(32)11-12-31-25(33)20-5-3-4-6-21(20)26(31)34/h3-10,18H,11-16H2,1-2H3
• InChIKey: WMVWRGDNAGMZSZ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 99.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 55578891) is 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is Cc1ccc(-c2noc(C(C)N3CCN(C(=O)CCN4C(=O)c5ccccc5C4=O)CC3)n2)cc1.

What is the InChIKey of 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?

The InChIKey is WMVWRGDNAGMZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-17-7-9-19(10-8-17)23-27-24(35-28-23)18(2)29-13-15-30(16-14-29)22(32)11-12-31-25(33)20-5-3-4-6-21(20)26(31)34/h3-10,18H,11-16H2,1-2H3.

What are the key properties of 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?

2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 473.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 55578891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).