6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione

C23H21N5O5 — CID 68686741

IUPAC6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)n1
InChIInChI=1S/C23H21N5O5/c29-19(13-32-15-6-2-1-3-7-15)28-11-5-4-8-18(28)20-26-23(33-27-20)14-9-10-16-17(12-14)25-22(31)21(30)24-16/h1-3,6-7,9-10,12,18H,4-5,8,11,13H2,(H,24,30)(H,25,31)/t18-/m1/s1
InChIKeyJQTNJWBQTWQHRX-GOSISDBHSA-N
MW447.45 g/mol
LogP2.40
Rot. Bonds5

About 6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione

6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 68686741) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID68686741
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)n1
InChIInChI=1S/C23H21N5O5/c29-19(13-32-15-6-2-1-3-7-15)28-11-5-4-8-18(28)20-26-23(33-27-20)14-9-10-16-17(12-14)25-22(31)21(30)24-16/h1-3,6-7,9-10,12,18H,4-5,8,11,13H2,(H,24,30)(H,25,31)/t18-/m1/s1
InChIKeyJQTNJWBQTWQHRX-GOSISDBHSA-N
XLogP2.40
TPSA134.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.40
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

N-[(R)-2-(4-{3-[4-(5-Cyclopentylmethyl-[1,2,4]oxadiazol-3-yl)-3-fluoro-phenoxy]-propyl}-piperazin-1-yl)-1-methyl-2-oxo-ethyl]-2-(4-dimethylamino-phenyl)-acetamide
CID 9851785
4-{4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrophenyl}morpholine
CID 16016024
1-{4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrophenyl}-4-methylpiperidine
CID 16016026
4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-YL]-2-nitro-N-[(oxolan-2-YL)methyl]aniline
CID 16016030
N-[(Furan-2-YL)methyl]-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-YL]-2-nitroaniline
CID 16016032
N-cyclohexyl-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 16016052
4-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-YL]-2-nitro-N-[(oxolan-2-YL)methyl]aniline
CID 16016090
N-benzyl-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 16016106
N-[(2-methoxyphenyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitroaniline
CID 16016273
N-[(R)-2-(4-{3-[4-(5-Cyclopentylmethyl-[1,2,4]oxadiazol-3-yl)-3-fluoro-phenoxy]-propyl}-piperazin-1-yl)-1-methyl-2-oxo-ethyl]-2-(3-dimethylamino-phenyl)-acetamide
CID 44373930
1-[2-[3-(4-Morpholin-4-ylphenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 16736552
5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 16738433

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione (CID 68686741) is 6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione is O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)n1.
What is the InChIKey of 6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is JQTNJWBQTWQHRX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21N5O5/c29-19(13-32-15-6-2-1-3-7-15)28-11-5-4-8-18(28)20-26-23(33-27-20)14-9-10-16-17(12-14)25-22(31)21(30)24-16/h1-3,6-7,9-10,12,18H,4-5,8,11,13H2,(H,24,30)(H,25,31)/t18-/m1/s1.
What are the key properties of 6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione?
6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 447.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 68686741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).