1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide

C20H20N6OS — CID 17473060

About 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide

1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 17473060) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 17473060
• Molecular Formula: C20H20N6OS
• Molecular Weight: 392.49 g/mol
• Exact Mass: 392.14
• IUPAC Name: 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CC(C)Cc1nnc(NC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)s1
• InChI: InChI=1S/C20H20N6OS/c1-13(2)8-17-24-25-20(28-17)23-19(27)16-9-15-11-22-26(18(15)21-10-16)12-14-6-4-3-5-7-14/h3-7,9-11,13H,8,12H2,1-2H3,(H,23,25,27)
• InChIKey: IXPFGFSMBRIGFW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 17473060) is 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide is CC(C)Cc1nnc(NC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)s1.

What is the InChIKey of 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is IXPFGFSMBRIGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-13(2)8-17-24-25-20(28-17)23-19(27)16-9-15-11-22-26(18(15)21-10-16)12-14-6-4-3-5-7-14/h3-7,9-11,13H,8,12H2,1-2H3,(H,23,25,27).

What are the key properties of 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?

1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 392.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 17473060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).