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

C21H21N5O2S — CID 53028769

IUPACN-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3n3c(C(C)C)nnc23)cc1
InChIInChI=1S/C21H21N5O2S/c1-13(2)19-24-25-20-21(23-16-6-4-5-7-17(16)26(19)20)29-12-18(27)22-14-8-10-15(28-3)11-9-14/h4-11,13H,12H2,1-3H3,(H,22,27)
InChIKeyXUKPTNCORAOCBO-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.14
Rot. Bonds6

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

N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (PubChem CID 53028769) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
PubChem CID53028769
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3n3c(C(C)C)nnc23)cc1
InChIInChI=1S/C21H21N5O2S/c1-13(2)19-24-25-20-21(23-16-6-4-5-7-17(16)26(19)20)29-12-18(27)22-14-8-10-15(28-3)11-9-14/h4-11,13H,12H2,1-3H3,(H,22,27)
InChIKeyXUKPTNCORAOCBO-UHFFFAOYSA-N
XLogP4.14
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082756
N-[(2R)-butan-2-yl]-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 95071980
N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082776
N-(4-acetylphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53043286
N-(2,4-dimethoxyphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082670
N-(4-methoxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 3361602
N-(4-cyanophenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082662
N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082811
N-butan-2-yl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082699
N-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide
CID 53082605
2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 53028752
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46731944

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (CID 53028769) is N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3ccccc3n3c(C(C)C)nnc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The InChIKey is XUKPTNCORAOCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13(2)19-24-25-20-21(23-16-6-4-5-7-17(16)26(19)20)29-12-18(27)22-14-8-10-15(28-3)11-9-14/h4-11,13H,12H2,1-3H3,(H,22,27).
What are the key properties of N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide has a molecular weight of 407.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53028769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).