2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide

C22H29N5O3S2 — CID 24572680

IUPAC2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CSc2nnc3ccc(S(=O)(=O)N(CC)CC)cn23)cc1
InChIInChI=1S/C22H29N5O3S2/c1-5-17-8-10-18(11-9-17)14-25(4)21(28)16-31-22-24-23-20-13-12-19(15-27(20)22)32(29,30)26(6-2)7-3/h8-13,15H,5-7,14,16H2,1-4H3
InChIKeyNEOALMNCMPMYMU-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.07
Rot. Bonds10

About 2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide

2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide (PubChem CID 24572680) has the molecular formula C22H29N5O3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
PubChem CID24572680
Molecular FormulaC22H29N5O3S2
Molecular Weight475.64 g/mol
Exact Mass475.17
IUPAC Name2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CSc2nnc3ccc(S(=O)(=O)N(CC)CC)cn23)cc1
InChIInChI=1S/C22H29N5O3S2/c1-5-17-8-10-18(11-9-17)14-25(4)21(28)16-31-22-24-23-20-13-12-19(15-27(20)22)32(29,30)26(6-2)7-3/h8-13,15H,5-7,14,16H2,1-4H3
InChIKeyNEOALMNCMPMYMU-UHFFFAOYSA-N
XLogP3.07
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide (CID 24572680) is 2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide is CCc1ccc(CN(C)C(=O)CSc2nnc3ccc(S(=O)(=O)N(CC)CC)cn23)cc1.
What is the InChIKey of 2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The InChIKey is NEOALMNCMPMYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S2/c1-5-17-8-10-18(11-9-17)14-25(4)21(28)16-31-22-24-23-20-13-12-19(15-27(20)22)32(29,30)26(6-2)7-3/h8-13,15H,5-7,14,16H2,1-4H3.
What are the key properties of 2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide has a molecular weight of 475.64 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 24572680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).