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

C23H21N5O5S — CID 50806274

IUPACN-(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
SMILESCCOc1ccc(-n2ccn3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)cc1
InChIInChI=1S/C23H21N5O5S/c1-2-31-17-6-4-16(5-7-17)27-9-10-28-21(22(27)30)25-26-23(28)34-14-20(29)24-15-3-8-18-19(13-15)33-12-11-32-18/h3-10,13H,2,11-12,14H2,1H3,(H,24,29)
InChIKeyVPUCDWQUBMFWIC-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.78
Rot. Bonds7

About 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

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 (PubChem CID 50806274) 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-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(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
PubChem CID50806274
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC NameN-(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
SMILESCCOc1ccc(-n2ccn3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)cc1
InChIInChI=1S/C23H21N5O5S/c1-2-31-17-6-4-16(5-7-17)27-9-10-28-21(22(27)30)25-26-23(28)34-14-20(29)24-15-3-8-18-19(13-15)33-12-11-32-18/h3-10,13H,2,11-12,14H2,1H3,(H,24,29)
InChIKeyVPUCDWQUBMFWIC-UHFFFAOYSA-N
XLogP2.78
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806383
N-(1,3-benzodioxol-5-yl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804624
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7561769
N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 41160271
7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806240
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
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
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806257
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide
CID 50806358
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3239180
2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50806454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(-n2ccn3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is VPUCDWQUBMFWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-2-31-17-6-4-16(5-7-17)27-9-10-28-21(22(27)30)25-26-23(28)34-14-20(29)24-15-3-8-18-19(13-15)33-12-11-32-18/h3-10,13H,2,11-12,14H2,1H3,(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 479.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50806274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).