4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide

C21H21N5OS2 — CID 34314307

About 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide

4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide (PubChem CID 34314307) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide
• PubChem CID: 34314307
• Molecular Formula: C21H21N5OS2
• Molecular Weight: 423.57 g/mol
• Exact Mass: 423.12
• IUPAC Name: 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide
• SMILES: Cc1nc(CSc2ccc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)cc2)cs1
• InChI: InChI=1S/C21H21N5OS2/c1-13(2)26-20-16(9-23-26)8-17(10-22-20)25-21(27)15-4-6-19(7-5-15)29-12-18-11-28-14(3)24-18/h4-11,13H,12H2,1-3H3,(H,25,27)
• InChIKey: BISUZIAGJSDSGI-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide?

The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide (CID 34314307) is 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide.

What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide?

The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide is Cc1nc(CSc2ccc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)cc2)cs1.

What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide?

The InChIKey is BISUZIAGJSDSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c1-13(2)26-20-16(9-23-26)8-17(10-22-20)25-21(27)15-4-6-19(7-5-15)29-12-18-11-28-14(3)24-18/h4-11,13H,12H2,1-3H3,(H,25,27).

What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide?

4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide has a molecular weight of 423.57 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 34314307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).