3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide

C25H26N4O4S2 — CID 29277849

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

3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29277849) has the molecular formula C25H26N4O4S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 29277849
• Molecular Formula: C25H26N4O4S2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.14
• IUPAC Name: 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: CSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
• InChI: InChI=1S/C25H26N4O4S2/c1-34-19-6-3-7-20-23(19)26-25(35-20)28(11-10-27-12-14-33-15-13-27)24(32)17-4-2-5-18(16-17)29-21(30)8-9-22(29)31/h2-7,16H,8-15H2,1H3
• InChIKey: FXBJAWNAIXFSGQ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 83.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.65
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 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (CID 29277849) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is CSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.

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

The InChIKey is FXBJAWNAIXFSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S2/c1-34-19-6-3-7-20-23(19)26-25(35-20)28(11-10-27-12-14-33-15-13-27)24(32)17-4-2-5-18(16-17)29-21(30)8-9-22(29)31/h2-7,16H,8-15H2,1H3.

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

3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 510.64 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29277849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).