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

C26H22N4O4S — CID 41056457

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

3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41056457) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 41056457
• Molecular Formula: C26H22N4O4S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.14
• IUPAC Name: 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
• InChI: InChI=1S/C26H22N4O4S/c1-16-9-10-20(34-2)23-24(16)35-26(28-23)29(15-18-7-3-4-13-27-18)25(33)17-6-5-8-19(14-17)30-21(31)11-12-22(30)32/h3-10,13-14H,11-12,15H2,1-2H3
• InChIKey: YDDYTNGNSMNZQK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
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 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41056457) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.

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

The InChIKey is YDDYTNGNSMNZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-16-9-10-20(34-2)23-24(16)35-26(28-23)29(15-18-7-3-4-13-27-18)25(33)17-6-5-8-19(14-17)30-21(31)11-12-22(30)32/h3-10,13-14H,11-12,15H2,1-2H3.

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

3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 486.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41056457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).