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

C29H23N5O4S — CID 17204373

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

N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 17204373) has the molecular formula C29H23N5O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide
• PubChem CID: 17204373
• Molecular Formula: C29H23N5O4S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.15
• IUPAC Name: N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide
• SMILES: Cc1ccc(N2CC(c3nnc(NC(=O)c4ccc(N5C(=O)c6ccccc6C5=O)cc4)s3)CC2=O)cc1C
• InChI: InChI=1S/C29H23N5O4S/c1-16-7-10-21(13-17(16)2)33-15-19(14-24(33)35)26-31-32-29(39-26)30-25(36)18-8-11-20(12-9-18)34-27(37)22-5-3-4-6-23(22)28(34)38/h3-13,19H,14-15H2,1-2H3,(H,30,32,36)
• InChIKey: AHFDSQNXBIBVFF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	4.73
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 N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide?

The IUPAC name of N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide (CID 17204373) is N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide.

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

The canonical SMILES for N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide is Cc1ccc(N2CC(c3nnc(NC(=O)c4ccc(N5C(=O)c6ccccc6C5=O)cc4)s3)CC2=O)cc1C.

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

The InChIKey is AHFDSQNXBIBVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O4S/c1-16-7-10-21(13-17(16)2)33-15-19(14-24(33)35)26-31-32-29(39-26)30-25(36)18-8-11-20(12-9-18)34-27(37)22-5-3-4-6-23(22)28(34)38/h3-13,19H,14-15H2,1-2H3,(H,30,32,36).

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

N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 537.60 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 17204373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).