N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C27H23N3O4S — CID 41115551

About N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41115551) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41115551
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12
• InChI: InChI=1S/C27H23N3O4S/c1-17-8-13-21(34-2)24-25(17)35-27(28-24)29(16-18-6-4-3-5-7-18)26(33)19-9-11-20(12-10-19)30-22(31)14-15-23(30)32/h3-13H,14-16H2,1-2H3
• InChIKey: KKWLPORXEJYYQQ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 41115551) is N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12.

What is the InChIKey of N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is KKWLPORXEJYYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-17-8-13-21(34-2)24-25(17)35-27(28-24)29(16-18-6-4-3-5-7-18)26(33)19-9-11-20(12-10-19)30-22(31)14-15-23(30)32/h3-13H,14-16H2,1-2H3.

What are the key properties of N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 485.57 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41115551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).