5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole

C22H24N4O5S — CID 3225924

IUPAC5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)n2)cc1
InChIInChI=1S/C22H24N4O5S/c1-15(2)16-5-7-17(8-6-16)21-23-22(31-24-21)18-4-3-13-25(14-18)32(29,30)20-11-9-19(10-12-20)26(27)28/h5-12,15,18H,3-4,13-14H2,1-2H3
InChIKeyNNVCWJOUSRXLMS-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.34
Rot. Bonds6

About 5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole

5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole (PubChem CID 3225924) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
PubChem CID3225924
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)n2)cc1
InChIInChI=1S/C22H24N4O5S/c1-15(2)16-5-7-17(8-6-16)21-23-22(31-24-21)18-4-3-13-25(14-18)32(29,30)20-11-9-19(10-12-20)26(27)28/h5-12,15,18H,3-4,13-14H2,1-2H3
InChIKeyNNVCWJOUSRXLMS-UHFFFAOYSA-N
XLogP4.34
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.34
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

3-(4-fluorophenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751745
5-[(3R)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92751718
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 6557844
5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 3225926
3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751751
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1456856
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 19324632
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole (CID 3225924) is 5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole is CC(C)c1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)n2)cc1.
What is the InChIKey of 5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is NNVCWJOUSRXLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-15(2)16-5-7-17(8-6-16)21-23-22(31-24-21)18-4-3-13-25(14-18)32(29,30)20-11-9-19(10-12-20)26(27)28/h5-12,15,18H,3-4,13-14H2,1-2H3.
What are the key properties of 5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 456.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3225924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).