N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide

C23H24N6O2S — CID 50787739

IUPACN-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc3c(N4CCSCC4)nc4ccccc4n3c2=O)cc1C
InChIInChI=1S/C23H24N6O2S/c1-15-7-8-17(13-16(15)2)24-20(30)14-28-23(31)29-19-6-4-3-5-18(19)25-21(22(29)26-28)27-9-11-32-12-10-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,30)
InChIKeyHPTQYTSKYUWCDV-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.85
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide

N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide (PubChem CID 50787739) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
PubChem CID50787739
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc3c(N4CCSCC4)nc4ccccc4n3c2=O)cc1C
InChIInChI=1S/C23H24N6O2S/c1-15-7-8-17(13-16(15)2)24-20(30)14-28-23(31)29-19-6-4-3-5-18(19)25-21(22(29)26-28)27-9-11-32-12-10-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,30)
InChIKeyHPTQYTSKYUWCDV-UHFFFAOYSA-N
XLogP2.85
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
CID 50787789
N-(2,5-dimethoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
CID 50787712
N-(4-bromophenyl)-2-(4-morpholin-4-yl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
CID 50787724
ethyl 1-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate
CID 45499343
ethyl 1-[2-[2-(3-methylanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate
CID 45499342
ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate
CID 50787675
N-(2-ethoxyphenyl)-2-(1-oxo-4-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
CID 50787693
2-(4-morpholin-4-yl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)-N-(2-phenylethyl)acetamide
CID 50787727
N-(4-acetamidophenyl)-2-[4-(4-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
CID 53028465
ethyl 1-[2-[2-(benzylamino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate
CID 50787715
N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
CID 50787740
N-(5-chloro-2-methylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
CID 50787806

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide (CID 50787739) is N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide is Cc1ccc(NC(=O)Cn2nc3c(N4CCSCC4)nc4ccccc4n3c2=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide?
The InChIKey is HPTQYTSKYUWCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-15-7-8-17(13-16(15)2)24-20(30)14-28-23(31)29-19-6-4-3-5-18(19)25-21(22(29)26-28)27-9-11-32-12-10-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,30).
What are the key properties of N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide?
N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide has a molecular weight of 448.55 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide is sourced from PubChem (CID 50787739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).