5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole

C20H20BrN3O4S — CID 51613784

IUPAC5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)n2)c1
InChIInChI=1S/C20H20BrN3O4S/c1-27-17-6-2-4-14(12-17)19-22-20(28-23-19)15-5-3-11-24(13-15)29(25,26)18-9-7-16(21)8-10-18/h2,4,6-10,12,15H,3,5,11,13H2,1H3/t15-/m1/s1
InChIKeyYVQJJSALQYRSRJ-OAHLLOKOSA-N
MW478.37 g/mol
LogP4.08
Rot. Bonds5

About 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole

5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 51613784) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID51613784
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC Name5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)n2)c1
InChIInChI=1S/C20H20BrN3O4S/c1-27-17-6-2-4-14(12-17)19-22-20(28-23-19)15-5-3-11-24(13-15)29(25,26)18-9-7-16(21)8-10-18/h2,4,6-10,12,15H,3,5,11,13H2,1H3/t15-/m1/s1
InChIKeyYVQJJSALQYRSRJ-OAHLLOKOSA-N
XLogP4.08
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 1454479
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 45498643
5-[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 51613793
3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 3225979
3-(3-methoxyphenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 99817783
3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 45498956
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 50799537
3-(3-methoxyphenyl)-5-(1-propylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 649557
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 1456170
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole (CID 51613784) is 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)n2)c1.
What is the InChIKey of 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is YVQJJSALQYRSRJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c1-27-17-6-2-4-14(12-17)19-22-20(28-23-19)15-5-3-11-24(13-15)29(25,26)18-9-7-16(21)8-10-18/h2,4,6-10,12,15H,3,5,11,13H2,1H3/t15-/m1/s1.
What are the key properties of 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 478.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 51613784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).