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

C22H21N5O4 — CID 53065466

IUPACN-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cc2nc(-c3ccc4c(c3)[nH]c(=O)c(=O)n4C(C)C)no2)cc1
InChIInChI=1S/C22H21N5O4/c1-12(2)27-18-9-6-15(11-17(18)24-21(29)22(27)30)20-25-19(31-26-20)10-14-4-7-16(8-5-14)23-13(3)28/h4-9,11-12H,10H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyQHXYDOUJVCQYMW-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.87
Rot. Bonds5

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

N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide (PubChem CID 53065466) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
PubChem CID53065466
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cc2nc(-c3ccc4c(c3)[nH]c(=O)c(=O)n4C(C)C)no2)cc1
InChIInChI=1S/C22H21N5O4/c1-12(2)27-18-9-6-15(11-17(18)24-21(29)22(27)30)20-25-19(31-26-20)10-14-4-7-16(8-5-14)23-13(3)28/h4-9,11-12H,10H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyQHXYDOUJVCQYMW-UHFFFAOYSA-N
XLogP2.87
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.87
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-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53005960
N-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]furan-2-carboxamide
CID 53065465
7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53065522
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1-propan-2-ylquinoxalin-2-one
CID 53065215
7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53005967
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 50806792
N-[4-[3-(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 53065740
N-[4-[3-(2-oxo-1-propyl-3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53065842
N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53065568
7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53065487
2-(4-chlorophenyl)-N-[[3-(1-ethyl-2,3-dioxo-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53065405
7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065550

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide (CID 53065466) is N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(Cc2nc(-c3ccc4c(c3)[nH]c(=O)c(=O)n4C(C)C)no2)cc1.
What is the InChIKey of N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide?
The InChIKey is QHXYDOUJVCQYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-12(2)27-18-9-6-15(11-17(18)24-21(29)22(27)30)20-25-19(31-26-20)10-14-4-7-16(8-5-14)23-13(3)28/h4-9,11-12H,10H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide?
N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide has a molecular weight of 419.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 53065466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).