2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione

C21H19N5O4S — CID 24610075

About 2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione

2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 24610075) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione
• PubChem CID: 24610075
• Molecular Formula: C21H19N5O4S
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.12
• IUPAC Name: 2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione
• SMILES: CN1C(=O)c2ccc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)cc2C1=O
• InChI: InChI=1S/C21H19N5O4S/c1-24-20(28)14-5-4-13(11-15(14)21(24)29)19(27)26-8-6-25(7-9-26)12-17-22-18(23-30-17)16-3-2-10-31-16/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: ABTYFHVPPCRZFZ-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 99.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	1.98
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-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione (CID 24610075) is 2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione is CN1C(=O)c2ccc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)cc2C1=O.

What is the InChIKey of 2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione?

The InChIKey is ABTYFHVPPCRZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-24-20(28)14-5-4-13(11-15(14)21(24)29)19(27)26-8-6-25(7-9-26)12-17-22-18(23-30-17)16-3-2-10-31-16/h2-5,10-11H,6-9,12H2,1H3.

What are the key properties of 2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione?

2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 437.48 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 24610075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).