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

C21H22BrN3O4S — CID 92751686

IUPAC5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccccc1-c1noc([C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)n1
InChIInChI=1S/C21H22BrN3O4S/c1-2-28-19-8-4-3-7-18(19)20-23-21(29-24-20)15-6-5-13-25(14-15)30(26,27)17-11-9-16(22)10-12-17/h3-4,7-12,15H,2,5-6,13-14H2,1H3/t15-/m1/s1
InChIKeyFSGBEBQEKQGIGI-OAHLLOKOSA-N
MW492.40 g/mol
LogP4.47
Rot. Bonds6

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

5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 92751686) has the molecular formula C21H22BrN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
PubChem CID92751686
Molecular FormulaC21H22BrN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.05
IUPAC Name5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccccc1-c1noc([C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)n1
InChIInChI=1S/C21H22BrN3O4S/c1-2-28-19-8-4-3-7-18(19)20-23-21(29-24-20)15-6-5-13-25(14-15)30(26,27)17-11-9-16(22)10-12-17/h3-4,7-12,15H,2,5-6,13-14H2,1H3/t15-/m1/s1
InChIKeyFSGBEBQEKQGIGI-OAHLLOKOSA-N
XLogP4.47
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 45498888
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(5-methylfuran-2-yl)-1,2,4-oxadiazole
CID 1457530
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 51613784
3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 46350406
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 50799537
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
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46350395
5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 92751621
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-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole (CID 92751686) is 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole is CCOc1ccccc1-c1noc([C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)n1.
What is the InChIKey of 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is FSGBEBQEKQGIGI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22BrN3O4S/c1-2-28-19-8-4-3-7-18(19)20-23-21(29-24-20)15-6-5-13-25(14-15)30(26,27)17-11-9-16(22)10-12-17/h3-4,7-12,15H,2,5-6,13-14H2,1H3/t15-/m1/s1.
What are the key properties of 5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 492.40 g/mol, XLogP of 4.47, 6 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-(2-ethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 92751686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).