4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide

C24H23N3O2S — CID 7916056

About 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide (PubChem CID 7916056) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
• PubChem CID: 7916056
• Molecular Formula: C24H23N3O2S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.15
• IUPAC Name: 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
• SMILES: COc1ccc(-c2nc(NC(=O)c3ccc(-n4c(C)ccc4C)cc3)sc2C)cc1
• InChI: InChI=1S/C24H23N3O2S/c1-15-5-6-16(2)27(15)20-11-7-19(8-12-20)23(28)26-24-25-22(17(3)30-24)18-9-13-21(29-4)14-10-18/h5-14H,1-4H3,(H,25,26,28)
• InChIKey: WKCFNYQBXXFDOJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide (CID 7916056) is 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide is COc1ccc(-c2nc(NC(=O)c3ccc(-n4c(C)ccc4C)cc3)sc2C)cc1.

What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?

The InChIKey is WKCFNYQBXXFDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-5-6-16(2)27(15)20-11-7-19(8-12-20)23(28)26-24-25-22(17(3)30-24)18-9-13-21(29-4)14-10-18/h5-14H,1-4H3,(H,25,26,28).

What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?

4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 417.53 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 7916056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).