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

C21H19ClN6O2S — CID 50787789

IUPACN-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
SMILESO=C(Cn1nc2c(N3CCSCC3)nc3ccccc3n2c1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H19ClN6O2S/c22-14-4-3-5-15(12-14)23-18(29)13-27-21(30)28-17-7-2-1-6-16(17)24-19(20(28)25-27)26-8-10-31-11-9-26/h1-7,12H,8-11,13H2,(H,23,29)
InChIKeyHWBDNJHBSXRUFM-UHFFFAOYSA-N
MW454.94 g/mol
LogP2.89
Rot. Bonds4

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

N-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide (PubChem CID 50787789) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
PubChem CID50787789
Molecular FormulaC21H19ClN6O2S
Molecular Weight454.94 g/mol
Exact Mass454.10
IUPAC NameN-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
SMILESO=C(Cn1nc2c(N3CCSCC3)nc3ccccc3n2c1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H19ClN6O2S/c22-14-4-3-5-15(12-14)23-18(29)13-27-21(30)28-17-7-2-1-6-16(17)24-19(20(28)25-27)26-8-10-31-11-9-26/h1-7,12H,8-11,13H2,(H,23,29)
InChIKeyHWBDNJHBSXRUFM-UHFFFAOYSA-N
XLogP2.89
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide (CID 50787789) is N-(3-chlorophenyl)-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-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide is O=C(Cn1nc2c(N3CCSCC3)nc3ccccc3n2c1=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide?
The InChIKey is HWBDNJHBSXRUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c22-14-4-3-5-15(12-14)23-18(29)13-27-21(30)28-17-7-2-1-6-16(17)24-19(20(28)25-27)26-8-10-31-11-9-26/h1-7,12H,8-11,13H2,(H,23,29).
What are the key properties of N-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide?
N-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide has a molecular weight of 454.94 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(1-oxo-4-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide is sourced from PubChem (CID 50787789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).