N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide

C22H22N4O2S — CID 53172996

About N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide

N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 53172996) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide
• PubChem CID: 53172996
• Molecular Formula: C22H22N4O2S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.15
• IUPAC Name: N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(NC(=O)c2sc(-c3cn(C(C)C)c4ncccc34)nc2C)cc1
• InChI: InChI=1S/C22H22N4O2S/c1-13(2)26-12-18(17-6-5-11-23-20(17)26)22-24-14(3)19(29-22)21(27)25-15-7-9-16(28-4)10-8-15/h5-13H,1-4H3,(H,25,27)
• InChIKey: KVOVXSPKZRFMQJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide (CID 53172996) is N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide is COc1ccc(NC(=O)c2sc(-c3cn(C(C)C)c4ncccc34)nc2C)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide?

The InChIKey is KVOVXSPKZRFMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-13(2)26-12-18(17-6-5-11-23-20(17)26)22-24-14(3)19(29-22)21(27)25-15-7-9-16(28-4)10-8-15/h5-13H,1-4H3,(H,25,27).

What are the key properties of N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide?

N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-4-methyl-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53172996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).