1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone

C21H20N6O2S — CID 24888258

About 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone

1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone (PubChem CID 24888258) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone
• PubChem CID: 24888258
• Molecular Formula: C21H20N6O2S
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.14
• IUPAC Name: 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3ncnn23)s1
• InChI: InChI=1S/C21H20N6O2S/c1-14(28)18-6-7-19(30-18)17-12-22-20(21-23-13-24-27(17)21)25-15-2-4-16(5-3-15)26-8-10-29-11-9-26/h2-7,12-13H,8-11H2,1H3,(H,22,25)
• InChIKey: QDKZNYZQKYAEMW-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.50
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone (CID 24888258) is 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3ncnn23)s1.

What is the InChIKey of 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone?

The InChIKey is QDKZNYZQKYAEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-14(28)18-6-7-19(30-18)17-12-22-20(21-23-13-24-27(17)21)25-15-2-4-16(5-3-15)26-8-10-29-11-9-26/h2-7,12-13H,8-11H2,1H3,(H,22,25).

What are the key properties of 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone?

1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone has a molecular weight of 420.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 24888258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).