2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol

C19H18N4O4 — CID 136611537

IUPAC2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3O)no2)ccc1N1CCCCC1
InChIInChI=1S/C19H18N4O4/c24-17-7-3-2-6-14(17)18-20-19(27-21-18)13-8-9-15(16(12-13)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12,24H,1,4-5,10-11H2
InChIKeyWJRONESOOFPZFL-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.01
Rot. Bonds4

About 2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol

2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 136611537) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
PubChem CID136611537
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3O)no2)ccc1N1CCCCC1
InChIInChI=1S/C19H18N4O4/c24-17-7-3-2-6-14(17)18-20-19(27-21-18)13-8-9-15(16(12-13)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12,24H,1,4-5,10-11H2
InChIKeyWJRONESOOFPZFL-UHFFFAOYSA-N
XLogP4.01
TPSA105.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
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

3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine
CID 25256077
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
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
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92703273
5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256482
2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline
CID 2913551
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46265115
4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one
CID 78293405
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 7782035

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol (CID 136611537) is 2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol is O=[N+]([O-])c1cc(-c2nc(-c3ccccc3O)no2)ccc1N1CCCCC1.
What is the InChIKey of 2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is WJRONESOOFPZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c24-17-7-3-2-6-14(17)18-20-19(27-21-18)13-8-9-15(16(12-13)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12,24H,1,4-5,10-11H2.
What are the key properties of 2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol?
2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 366.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 136611537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).