2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide

C22H20N4OS — CID 55467738

About 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide

2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 55467738) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide
• PubChem CID: 55467738
• Molecular Formula: C22H20N4OS
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.14
• IUPAC Name: 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide
• SMILES: Cc1ccccc1-n1c(C)cc(C(=O)Nc2nc(-c3cccnc3)cs2)c1C
• InChI: InChI=1S/C22H20N4OS/c1-14-7-4-5-9-20(14)26-15(2)11-18(16(26)3)21(27)25-22-24-19(13-28-22)17-8-6-10-23-12-17/h4-13H,1-3H3,(H,24,25,27)
• InChIKey: SUJARPJVPQLMPH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.50
LogP ≤ 5	5.17
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 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The IUPAC name of 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 55467738) is 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide.

What is the SMILES notation for 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The canonical SMILES for 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1ccccc1-n1c(C)cc(C(=O)Nc2nc(-c3cccnc3)cs2)c1C.

What is the InChIKey of 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The InChIKey is SUJARPJVPQLMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-14-7-4-5-9-20(14)26-15(2)11-18(16(26)3)21(27)25-22-24-19(13-28-22)17-8-6-10-23-12-17/h4-13H,1-3H3,(H,24,25,27).

What are the key properties of 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide?

2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 388.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 55467738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).