N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide

C21H19N5O2S — CID 53028757

IUPACN-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
SMILESCCc1nnc2c(SCC(=O)Nc3cccc(C(C)=O)c3)nc3ccccc3n12
InChIInChI=1S/C21H19N5O2S/c1-3-18-24-25-20-21(23-16-9-4-5-10-17(16)26(18)20)29-12-19(28)22-15-8-6-7-14(11-15)13(2)27/h4-11H,3,12H2,1-2H3,(H,22,28)
InChIKeyHDCBMTHIUBTPNG-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.77
Rot. Bonds6

About N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide

N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (PubChem CID 53028757) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
PubChem CID53028757
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
SMILESCCc1nnc2c(SCC(=O)Nc3cccc(C(C)=O)c3)nc3ccccc3n12
InChIInChI=1S/C21H19N5O2S/c1-3-18-24-25-20-21(23-16-9-4-5-10-17(16)26(18)20)29-12-19(28)22-15-8-6-7-14(11-15)13(2)27/h4-11H,3,12H2,1-2H3,(H,22,28)
InChIKeyHDCBMTHIUBTPNG-UHFFFAOYSA-N
XLogP3.77
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 53028752
2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 53082734
N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082756
N-(4-acetylphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53043286
N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 983878
N-(4-cyanophenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082662
N-butan-2-yl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082699
N-(3-acetylphenyl)-2-(benzotriazol-1-yl)acetamide
CID 863030
N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53028769
N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082811
N-(3-acetylphenyl)-2-[3-(cyclopentylmethyl)quinolin-2-yl]sulfanylacetamide
CID 43814195
N-[(2R)-butan-2-yl]-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 95071980

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (CID 53028757) is N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is CCc1nnc2c(SCC(=O)Nc3cccc(C(C)=O)c3)nc3ccccc3n12.
What is the InChIKey of N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The InChIKey is HDCBMTHIUBTPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-3-18-24-25-20-21(23-16-9-4-5-10-17(16)26(18)20)29-12-19(28)22-15-8-6-7-14(11-15)13(2)27/h4-11H,3,12H2,1-2H3,(H,22,28).
What are the key properties of N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53028757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).