2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide

C21H26N4O5S — CID 29137601

About 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide

2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 29137601) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 29137601
• Molecular Formula: C21H26N4O5S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.16
• IUPAC Name: 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: CCOc1cccc2sc(N(CCN3CCOCC3)C(=O)CN3C(=O)CCC3=O)nc12
• InChI: InChI=1S/C21H26N4O5S/c1-2-30-15-4-3-5-16-20(15)22-21(31-16)24(9-8-23-10-12-29-13-11-23)19(28)14-25-17(26)6-7-18(25)27/h3-5H,2,6-14H2,1H3
• InChIKey: UXCYOUQTEMEVMP-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide (CID 29137601) is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide is CCOc1cccc2sc(N(CCN3CCOCC3)C(=O)CN3C(=O)CCC3=O)nc12.

What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is UXCYOUQTEMEVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-2-30-15-4-3-5-16-20(15)22-21(31-16)24(9-8-23-10-12-29-13-11-23)19(28)14-25-17(26)6-7-18(25)27/h3-5H,2,6-14H2,1H3.

What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?

2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 446.53 g/mol, XLogP of 1.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 29137601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).