4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide

C27H30N6O4S — CID 59186283

About 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide

4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 59186283) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 59186283
• Molecular Formula: C27H30N6O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.20
• IUPAC Name: 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(C(=O)NCCCN5CCOCC5)cc4)nn23)c1
• InChI: InChI=1S/C27H30N6O4S/c1-38(35,36)23-6-2-5-21(19-23)24-7-3-8-25-30-27(31-33(24)25)29-22-11-9-20(10-12-22)26(34)28-13-4-14-32-15-17-37-18-16-32/h2-3,5-12,19H,4,13-18H2,1H3,(H,28,34)(H,29,31)
• InChIKey: XRHGCSWVHJNMIV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 117.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide (CID 59186283) is 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide is CS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(C(=O)NCCCN5CCOCC5)cc4)nn23)c1.

What is the InChIKey of 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is XRHGCSWVHJNMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-38(35,36)23-6-2-5-21(19-23)24-7-3-8-25-30-27(31-33(24)25)29-22-11-9-20(10-12-22)26(34)28-13-4-14-32-15-17-37-18-16-32/h2-3,5-12,19H,4,13-18H2,1H3,(H,28,34)(H,29,31).

What are the key properties of 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?

4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 534.64 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 59186283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).