4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide

C26H27N3O3S — CID 43000681

About 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 43000681) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 43000681
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide
• SMILES: CC(C)c1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)c(C(C)C)c1
• InChI: InChI=1S/C26H27N3O3S/c1-15(2)18-7-10-20(21(13-18)16(3)4)22-14-33-26(27-22)28-25(32)17-5-8-19(9-6-17)29-23(30)11-12-24(29)31/h5-10,13-16H,11-12H2,1-4H3,(H,27,28,32)
• InChIKey: GVEDZYUQFVVIEO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide (CID 43000681) is 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide is CC(C)c1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)c(C(C)C)c1.

What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is GVEDZYUQFVVIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-15(2)18-7-10-20(21(13-18)16(3)4)22-14-33-26(27-22)28-25(32)17-5-8-19(9-6-17)29-23(30)11-12-24(29)31/h5-10,13-16H,11-12H2,1-4H3,(H,27,28,32).

What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide?

4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 461.59 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 43000681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).