N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide

C23H21N5O5S — CID 46337958

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n3[nH]c(=O)cc3n2)cc1
InChIInChI=1S/C23H21N5O5S/c1-2-31-16-6-3-14(4-7-16)22-25-19-12-20(29)27-28(19)23(26-22)34-13-21(30)24-15-5-8-17-18(11-15)33-10-9-32-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,30)(H,27,29)
InChIKeyGINIGNRBYGMGAJ-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.99
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide (PubChem CID 46337958) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
PubChem CID46337958
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n3[nH]c(=O)cc3n2)cc1
InChIInChI=1S/C23H21N5O5S/c1-2-31-16-6-3-14(4-7-16)22-25-19-12-20(29)27-28(19)23(26-22)34-13-21(30)24-15-5-8-17-18(11-15)33-10-9-32-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,30)(H,27,29)
InChIKeyGINIGNRBYGMGAJ-UHFFFAOYSA-N
XLogP2.99
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 46337843
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 20942635
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 46337952
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-propan-2-ylacetamide
CID 46337962
2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 46337941
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806274
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7561769
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 43952781
2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
CID 20942398
N-(3-chloro-2-methylphenyl)-2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 20942594
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1139018

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide (CID 46337958) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide is CCOc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n3[nH]c(=O)cc3n2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
The InChIKey is GINIGNRBYGMGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-2-31-16-6-3-14(4-7-16)22-25-19-12-20(29)27-28(19)23(26-22)34-13-21(30)24-15-5-8-17-18(11-15)33-10-9-32-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,30)(H,27,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide has a molecular weight of 479.52 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 46337958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).