N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide

C21H26N4O4S — CID 29138313

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 29138313) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 29138313
• Molecular Formula: C21H26N4O4S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.17
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: Cc1cc(C)c2sc(N(CCN3CCOCC3)C(=O)CN3C(=O)CCC3=O)nc2c1
• InChI: InChI=1S/C21H26N4O4S/c1-14-11-15(2)20-16(12-14)22-21(30-20)24(6-5-23-7-9-29-10-8-23)19(28)13-25-17(26)3-4-18(25)27/h11-12H,3-10,13H2,1-2H3
• InChIKey: QRUSGRXLOPDNNC-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	1.73
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 N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide (CID 29138313) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide is Cc1cc(C)c2sc(N(CCN3CCOCC3)C(=O)CN3C(=O)CCC3=O)nc2c1.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is QRUSGRXLOPDNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14-11-15(2)20-16(12-14)22-21(30-20)24(6-5-23-7-9-29-10-8-23)19(28)13-25-17(26)3-4-18(25)27/h11-12H,3-10,13H2,1-2H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 430.53 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 29138313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).