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

C25H20N4O4S — CID 41055624

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

4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055624) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 41055624
• Molecular Formula: C25H20N4O4S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.12
• IUPAC Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc2c1
• InChI: InChI=1S/C25H20N4O4S/c1-33-19-9-10-21-20(14-19)27-25(34-21)28(15-17-4-2-3-13-26-17)24(32)16-5-7-18(8-6-16)29-22(30)11-12-23(29)31/h2-10,13-14H,11-12,15H2,1H3
• InChIKey: UAPCKLCHWYLXHD-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	4.20
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 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41055624) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is COc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc2c1.

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

The InChIKey is UAPCKLCHWYLXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S/c1-33-19-9-10-21-20(14-19)27-25(34-21)28(15-17-4-2-3-13-26-17)24(32)16-5-7-18(8-6-16)29-22(30)11-12-23(29)31/h2-10,13-14H,11-12,15H2,1H3.

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

4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 472.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).