4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

C28H21N5O4S — CID 17204368

About 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17204368) has the molecular formula C28H21N5O4S and a molecular weight of 523.57 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 17204368
• Molecular Formula: C28H21N5O4S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.13
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccc(N2CC(c3nnc(NC(=O)c4ccc(N5C(=O)c6ccccc6C5=O)cc4)s3)CC2=O)cc1
• InChI: InChI=1S/C28H21N5O4S/c1-16-6-10-19(11-7-16)32-15-18(14-23(32)34)25-30-31-28(38-25)29-24(35)17-8-12-20(13-9-17)33-26(36)21-4-2-3-5-22(21)27(33)37/h2-13,18H,14-15H2,1H3,(H,29,31,35)
• InChIKey: CPVILRQWXFLEDF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
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 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (CID 17204368) is 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(N2CC(c3nnc(NC(=O)c4ccc(N5C(=O)c6ccccc6C5=O)cc4)s3)CC2=O)cc1.

What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is CPVILRQWXFLEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4S/c1-16-6-10-19(11-7-16)32-15-18(14-23(32)34)25-30-31-28(38-25)29-24(35)17-8-12-20(13-9-17)33-26(36)21-4-2-3-5-22(21)27(33)37/h2-13,18H,14-15H2,1H3,(H,29,31,35).

What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 523.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17204368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).