2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C23H20N6O2S — CID 78900903

About 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 78900903) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
• PubChem CID: 78900903
• Molecular Formula: C23H20N6O2S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c(C)n1-c1nccs1
• InChI: InChI=1S/C23H20N6O2S/c1-15-12-19(16(2)29(15)22-24-9-11-32-22)21(30)25-18-7-5-6-17(13-18)14-28-23(31)27-10-4-3-8-20(27)26-28/h3-13H,14H2,1-2H3,(H,25,30)
• InChIKey: SDKZSRPSYWMEEF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The IUPAC name of 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 78900903) is 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

What is the SMILES notation for 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The canonical SMILES for 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c(C)n1-c1nccs1.

What is the InChIKey of 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The InChIKey is SDKZSRPSYWMEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-15-12-19(16(2)29(15)22-24-9-11-32-22)21(30)25-18-7-5-6-17(13-18)14-28-23(31)27-10-4-3-8-20(27)26-28/h3-13H,14H2,1-2H3,(H,25,30).

What are the key properties of 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 78900903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).