5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole

C22H24BrN3O3S — CID 124711305

IUPAC5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole
SMILESCc1ccccc1[C@H](C)c1noc(C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1
InChIInChI=1S/C22H24BrN3O3S/c1-15-6-3-4-9-20(15)16(2)21-24-22(29-25-21)17-10-12-26(13-11-17)30(27,28)19-8-5-7-18(23)14-19/h3-9,14,16-17H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyIIGWNYSUIPAIKE-INIZCTEOSA-N
MW490.42 g/mol
LogP4.86
Rot. Bonds5

About 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole

5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole (PubChem CID 124711305) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole
PubChem CID124711305
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC Name5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole
SMILESCc1ccccc1[C@H](C)c1noc(C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1
InChIInChI=1S/C22H24BrN3O3S/c1-15-6-3-4-9-20(15)16(2)21-24-22(29-25-21)17-10-12-26(13-11-17)30(27,28)19-8-5-7-18(23)14-19/h3-9,14,16-17H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyIIGWNYSUIPAIKE-INIZCTEOSA-N
XLogP4.86
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 118984605
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-butan-2-yl-1,2,4-oxadiazole
CID 56728016
5-(2-methylphenyl)-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130867
3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121098873
2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 26943990
5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 27543125
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 24731368
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 2986760
5-(1-imidazo[1,2-a]pyridin-3-ylsulfonylpiperidin-4-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 138809822
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605305
1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845024

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole (CID 124711305) is 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole is Cc1ccccc1[C@H](C)c1noc(C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1.
What is the InChIKey of 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is IIGWNYSUIPAIKE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-15-6-3-4-9-20(15)16(2)21-24-22(29-25-21)17-10-12-26(13-11-17)30(27,28)19-8-5-7-18(23)14-19/h3-9,14,16-17H,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole?
5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 490.42 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 124711305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).