2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C25H23N5O3S — CID 91812593

About 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 91812593) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 91812593
• Molecular Formula: C25H23N5O3S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.15
• IUPAC Name: 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(Cc2nnc(-c3cccs3)o2)CC1
• InChI: InChI=1S/C25H23N5O3S/c31-24-18-6-1-4-17-5-2-7-19(22(17)18)25(32)30(24)14-13-28-9-11-29(12-10-28)16-21-26-27-23(33-21)20-8-3-15-34-20/h1-8,15H,9-14,16H2
• InChIKey: NEEXWZJIPPJOGF-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 82.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 91812593) is 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(Cc2nnc(-c3cccs3)o2)CC1.

What is the InChIKey of 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is NEEXWZJIPPJOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c31-24-18-6-1-4-17-5-2-7-19(22(17)18)25(32)30(24)14-13-28-9-11-29(12-10-28)16-21-26-27-23(33-21)20-8-3-15-34-20/h1-8,15H,9-14,16H2.

What are the key properties of 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 473.56 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 91812593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).