N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C22H21N5O3S — CID 59199131

IUPACN,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIInChI=1S/C22H21N5O3S/c1-26(2)21(28)16-6-10-17(11-7-16)23-22-24-20-19(5-4-14-27(20)25-22)15-8-12-18(13-9-15)31(3,29)30/h4-14H,1-3H3,(H,23,25)
InChIKeyHVEMOANMBXRPOK-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.25
Rot. Bonds5

About N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 59199131) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID59199131
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIInChI=1S/C22H21N5O3S/c1-26(2)21(28)16-6-10-17(11-7-16)23-22-24-20-19(5-4-14-27(20)25-22)15-8-12-18(13-9-15)31(3,29)30/h4-14H,1-3H3,(H,23,25)
InChIKeyHVEMOANMBXRPOK-UHFFFAOYSA-N
XLogP3.25
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 59199131) is N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is HVEMOANMBXRPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-26(2)21(28)16-6-10-17(11-7-16)23-22-24-20-19(5-4-14-27(20)25-22)15-8-12-18(13-9-15)31(3,29)30/h4-14H,1-3H3,(H,23,25).
What are the key properties of N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 435.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 59199131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).