N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide

C21H25ClN4O4S — CID 29073631

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 29073631) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 29073631
• Molecular Formula: C21H25ClN4O4S
• Molecular Weight: 464.98 g/mol
• Exact Mass: 464.13
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)CN3C(=O)CCC3=O)nc12
• InChI: InChI=1S/C21H25ClN4O4S/c1-14-15(22)3-4-16-20(14)23-21(31-16)25(8-2-7-24-9-11-30-12-10-24)19(29)13-26-17(27)5-6-18(26)28/h3-4H,2,5-13H2,1H3
• InChIKey: LONVILKPILDGTB-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.98
LogP ≤ 5	2.46
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-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide (CID 29073631) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide.

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

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide is Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)CN3C(=O)CCC3=O)nc12.

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

The InChIKey is LONVILKPILDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-14-15(22)3-4-16-20(14)23-21(31-16)25(8-2-7-24-9-11-30-12-10-24)19(29)13-26-17(27)5-6-18(26)28/h3-4H,2,5-13H2,1H3.

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

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 464.98 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 29073631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).