N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide

C21H19N5O4 — CID 53065568

IUPACN-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
SMILESCCCn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4cccc(NC(C)=O)c4)n3)ccc21
InChIInChI=1S/C21H19N5O4/c1-3-9-26-17-8-7-13(11-16(17)23-19(28)21(26)29)18-24-20(30-25-18)14-5-4-6-15(10-14)22-12(2)27/h4-8,10-11H,3,9H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyABATWFGRPCLLLR-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.78
Rot. Bonds5

About N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide

N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide (PubChem CID 53065568) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
PubChem CID53065568
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
SMILESCCCn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4cccc(NC(C)=O)c4)n3)ccc21
InChIInChI=1S/C21H19N5O4/c1-3-9-26-17-8-7-13(11-16(17)23-19(28)21(26)29)18-24-20(30-25-18)14-5-4-6-15(10-14)22-12(2)27/h4-8,10-11H,3,9H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyABATWFGRPCLLLR-UHFFFAOYSA-N
XLogP2.78
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-propyl-1H-quinoxaline-2,3-dione
CID 53065576
N-[4-[3-(2-oxo-1-propyl-3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53065842
7-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065561
7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065581
7-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065530
7-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-methyl-1H-quinoxaline-2,3-dione
CID 53065390
7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
CID 53005944
N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53013476
7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065550
1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 154861667
7-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 50777497
4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
CID 53005973

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide (CID 53065568) is N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide is CCCn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4cccc(NC(C)=O)c4)n3)ccc21.
What is the InChIKey of N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
The InChIKey is ABATWFGRPCLLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-3-9-26-17-8-7-13(11-16(17)23-19(28)21(26)29)18-24-20(30-25-18)14-5-4-6-15(10-14)22-12(2)27/h4-8,10-11H,3,9H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide has a molecular weight of 405.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 53065568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).