3-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C27H30N4O5S — CID 43998618

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

3-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43998618) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43998618
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
• InChI: InChI=1S/C27H30N4O5S/c1-2-36-21-8-4-9-22-25(21)28-27(37-22)30(13-5-12-29-14-16-35-17-15-29)26(34)19-6-3-7-20(18-19)31-23(32)10-11-24(31)33/h3-4,6-9,18H,2,5,10-17H2,1H3
• InChIKey: IIRLPBCWSRBLDW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	3.72
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-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43998618) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.

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

The InChIKey is IIRLPBCWSRBLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-2-36-21-8-4-9-22-25(21)28-27(37-22)30(13-5-12-29-14-16-35-17-15-29)26(34)19-6-3-7-20(18-19)31-23(32)10-11-24(31)33/h3-4,6-9,18H,2,5,10-17H2,1H3.

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

3-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 522.63 g/mol, XLogP of 3.72, 9 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-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43998618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).