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

C20H23N3O6S2 — CID 45498889

IUPAC5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCCN(S(=O)(=O)c4cccs4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O6S2/c1-26-15-10-14(11-16(27-2)18(15)28-3)19-21-20(29-22-19)13-6-4-8-23(12-13)31(24,25)17-7-5-9-30-17/h5,7,9-11,13H,4,6,8,12H2,1-3H3
InChIKeyVQTHXRILQWRHKE-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.39
Rot. Bonds7

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

5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 45498889) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID45498889
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Name5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCCN(S(=O)(=O)c4cccs4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O6S2/c1-26-15-10-14(11-16(27-2)18(15)28-3)19-21-20(29-22-19)13-6-4-8-23(12-13)31(24,25)17-7-5-9-30-17/h5,7,9-11,13H,4,6,8,12H2,1-3H3
InChIKeyVQTHXRILQWRHKE-UHFFFAOYSA-N
XLogP3.39
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 45498889) is 5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2noc(C3CCCN(S(=O)(=O)c4cccs4)C3)n2)cc(OC)c1OC.
What is the InChIKey of 5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is VQTHXRILQWRHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-26-15-10-14(11-16(27-2)18(15)28-3)19-21-20(29-22-19)13-6-4-8-23(12-13)31(24,25)17-7-5-9-30-17/h5,7,9-11,13H,4,6,8,12H2,1-3H3.
What are the key properties of 5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 465.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 45498889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).