3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole

C21H22N4O4 — CID 25255972

IUPAC3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccccc1-c1noc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H22N4O4/c1-2-28-19-9-5-4-8-16(19)20-22-21(29-23-20)15-10-11-17(18(14-15)25(26)27)24-12-6-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3
InChIKeyAHTMBDKSQOIUPY-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.70
Rot. Bonds6

About 3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole

3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 25255972) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID25255972
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccccc1-c1noc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H22N4O4/c1-2-28-19-9-5-4-8-16(19)20-22-21(29-23-20)15-10-11-17(18(14-15)25(26)27)24-12-6-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3
InChIKeyAHTMBDKSQOIUPY-UHFFFAOYSA-N
XLogP4.70
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine
CID 25256077
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256482
5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;4-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenyl]morpholine;5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine;4-[4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenyl]morpholine
CID 160875942
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde
CID 87836920
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
CID 25256287
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole
CID 46265033
3-(5-fluoro-2-methoxyphenyl)-5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(5-fluoro-2-methoxyphenyl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-methylphenyl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-(3-nitro-4-piperidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 162259835
5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92703273

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole (CID 25255972) is 3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole is CCOc1ccccc1-c1noc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is AHTMBDKSQOIUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-2-28-19-9-5-4-8-16(19)20-22-21(29-23-20)15-10-11-17(18(14-15)25(26)27)24-12-6-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole?
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 394.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 25255972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).