1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide

C22H24N6OS3 — CID 55986146

About 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide

1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 55986146) has the molecular formula C22H24N6OS3 and a molecular weight of 484.68 g/mol. Its IUPAC name is 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 55986146
• Molecular Formula: C22H24N6OS3
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.12
• IUPAC Name: 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)Nc3nnc(SCc4cccs4)s3)c12
• InChI: InChI=1S/C22H24N6OS3/c1-12-17-15(10-16(13-7-8-13)23-18(17)28(27-12)22(2,3)4)19(29)24-20-25-26-21(32-20)31-11-14-6-5-9-30-14/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,24,25,29)
• InChIKey: OJDSPAYRLIXKCB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	5.83
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 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide (CID 55986146) is 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)Nc3nnc(SCc4cccs4)s3)c12.

What is the InChIKey of 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is OJDSPAYRLIXKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS3/c1-12-17-15(10-16(13-7-8-13)23-18(17)28(27-12)22(2,3)4)19(29)24-20-25-26-21(32-20)31-11-14-6-5-9-30-14/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,24,25,29).

What are the key properties of 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide?

1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 484.68 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-6-cyclopropyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55986146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).