5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

C17H23N3O6S — CID 3226231

IUPAC5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCCN(S(C)(=O)=O)C3)n2)cc(OC)c1OC
InChIInChI=1S/C17H23N3O6S/c1-23-13-8-12(9-14(24-2)15(13)25-3)16-18-17(26-19-16)11-6-5-7-20(10-11)27(4,21)22/h8-9,11H,5-7,10H2,1-4H3
InChIKeyMGNBZFNNLNFKBW-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.90
Rot. Bonds6

About 5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 3226231) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID3226231
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCCN(S(C)(=O)=O)C3)n2)cc(OC)c1OC
InChIInChI=1S/C17H23N3O6S/c1-23-13-8-12(9-14(24-2)15(13)25-3)16-18-17(26-19-16)11-6-5-7-20(10-11)27(4,21)22/h8-9,11H,5-7,10H2,1-4H3
InChIKeyMGNBZFNNLNFKBW-UHFFFAOYSA-N
XLogP1.90
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-Methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 2731143
1-[3-[3-(3-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]-1-butanone
CID 3226016
(2,4-Dimethoxy-phenyl)-{3-[3-(3,4-dimethoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-methanone
CID 647341
(4-Methoxy-phenyl)-{3-[3-(3,4,5-trimethoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-methanone
CID 650581
(2-Methoxy-phenyl)-{3-[3-(3,4,5-trimethoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-methanone
CID 651590
N-benzyl-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 1838117
3-[3-(4-Methoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-1-(propane-1-sulfonyl)-piperidine
CID 3226064
(2,6-Difluoro-phenyl)-{3-[3-(3,4,5-trimethoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-methanone
CID 3226213
Phenyl-{3-[3-(3,4,5-trimethoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-methanone
CID 3226235
N-cyclohexyl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3159537
1-(3-Chloro-benzenesulfonyl)-3-[3-(3,4-dimethoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidine
CID 647955
1-(3-Chloro-benzenesulfonyl)-3-[3-(3,4,5-trimethoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidine
CID 648532

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 3226231) is 5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2noc(C3CCCN(S(C)(=O)=O)C3)n2)cc(OC)c1OC.
What is the InChIKey of 5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is MGNBZFNNLNFKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-23-13-8-12(9-14(24-2)15(13)25-3)16-18-17(26-19-16)11-6-5-7-20(10-11)27(4,21)22/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of 5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 397.45 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3226231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).