N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide

C27H23N3O3S — CID 41110161

About N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide

N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41110161) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41110161
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCc1ccc2nc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1
• InChI: InChI=1S/C27H23N3O3S/c1-2-18-11-12-22-23(15-18)34-27(28-22)29(17-19-7-4-3-5-8-19)26(33)20-9-6-10-21(16-20)30-24(31)13-14-25(30)32/h3-12,15-16H,2,13-14,17H2,1H3
• InChIKey: CJEVALXKWJEVEZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (CID 41110161) is N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is CCc1ccc2nc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1.

What is the InChIKey of N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is CJEVALXKWJEVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-2-18-11-12-22-23(15-18)34-27(28-22)29(17-19-7-4-3-5-8-19)26(33)20-9-6-10-21(16-20)30-24(31)13-14-25(30)32/h3-12,15-16H,2,13-14,17H2,1H3.

What are the key properties of N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?

N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 469.57 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41110161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).