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

C26H28N6O4S — CID 59186167

IUPAC4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(C(=O)NCCN5CCOCC5)cc4)nn23)c1
InChIInChI=1S/C26H28N6O4S/c1-37(34,35)22-5-2-4-20(18-22)23-6-3-7-24-29-26(30-32(23)24)28-21-10-8-19(9-11-21)25(33)27-12-13-31-14-16-36-17-15-31/h2-11,18H,12-17H2,1H3,(H,27,33)(H,28,30)
InChIKeyCIQAEEUXFOCSPB-UHFFFAOYSA-N
MW520.62 g/mol
LogP2.61
Rot. Bonds8

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

4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 59186167) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID59186167
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(C(=O)NCCN5CCOCC5)cc4)nn23)c1
InChIInChI=1S/C26H28N6O4S/c1-37(34,35)22-5-2-4-20(18-22)23-6-3-7-24-29-26(30-32(23)24)28-21-10-8-19(9-11-21)25(33)27-12-13-31-14-16-36-17-15-31/h2-11,18H,12-17H2,1H3,(H,27,33)(H,28,30)
InChIKeyCIQAEEUXFOCSPB-UHFFFAOYSA-N
XLogP2.61
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 59186167) is 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is CS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(C(=O)NCCN5CCOCC5)cc4)nn23)c1.
What is the InChIKey of 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is CIQAEEUXFOCSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-37(34,35)22-5-2-4-20(18-22)23-6-3-7-24-29-26(30-32(23)24)28-21-10-8-19(9-11-21)25(33)27-12-13-31-14-16-36-17-15-31/h2-11,18H,12-17H2,1H3,(H,27,33)(H,28,30).
What are the key properties of 4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 520.62 g/mol, XLogP of 2.61, 8 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-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 59186167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).