N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C23H20N6O2S2 — CID 24581186

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 24581186) has the molecular formula C23H20N6O2S2 and a molecular weight of 476.59 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 24581186
• Molecular Formula: C23H20N6O2S2
• Molecular Weight: 476.59 g/mol
• Exact Mass: 476.11
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: CC(C)n1ncc2c(C(=O)Nc3nnc(SCc4ccccc4)s3)cc(-c3ccco3)nc21
• InChI: InChI=1S/C23H20N6O2S2/c1-14(2)29-20-17(12-24-29)16(11-18(25-20)19-9-6-10-31-19)21(30)26-22-27-28-23(33-22)32-13-15-7-4-3-5-8-15/h3-12,14H,13H2,1-2H3,(H,26,27,30)
• InChIKey: NNUHBDXKTPQOGF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 24581186) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is CC(C)n1ncc2c(C(=O)Nc3nnc(SCc4ccccc4)s3)cc(-c3ccco3)nc21.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is NNUHBDXKTPQOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S2/c1-14(2)29-20-17(12-24-29)16(11-18(25-20)19-9-6-10-31-19)21(30)26-22-27-28-23(33-22)32-13-15-7-4-3-5-8-15/h3-12,14H,13H2,1-2H3,(H,26,27,30).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 476.59 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 24581186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).