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

C20H23N3O6S2 — CID 42585264

IUPAC5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O6S2/c1-26-15-11-14(12-16(27-2)18(15)28-3)19-21-20(29-22-19)13-6-8-23(9-7-13)31(24,25)17-5-4-10-30-17/h4-5,10-13H,6-9H2,1-3H3
InChIKeyYHYVKFLOOCYBNR-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.39
Rot. Bonds7

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

5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 42585264) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID42585264
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Name5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O6S2/c1-26-15-11-14(12-16(27-2)18(15)28-3)19-21-20(29-22-19)13-6-8-23(9-7-13)31(24,25)17-5-4-10-30-17/h4-5,10-13H,6-9H2,1-3H3
InChIKeyYHYVKFLOOCYBNR-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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Related Compounds

5-(Thiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 666832
1-(2-Thienylcarbonyl)-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 24817723
[3-(3-Thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 654179
5-(3,4-Dimethoxyphenyl)-3-(thiophen-3-ylsulfonylmethyl)-1,2,4-oxadiazole
CID 2742615
1-Methanesulfonyl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-YL]piperidine
CID 3226231
3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 53609135
1-(Benzenesulfonyl)-4-{3-[3-methoxy-4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl}piperidine
CID 27532579
4-[3-(2-Ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(thiophene-2-sulfonyl)piperidine
CID 27655967
3-(3,4-Dimethoxyphenyl)-5-(tosylmethyl)-1,2,4-oxadiazole
CID 30849079
5-{[(5-Chlorothiophen-2-yl)sulfonyl]methyl}-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 30849703
4-[3-(2H-1,3-Benzodioxol-5-YL)-1,2,4-oxadiazol-5-YL]-1-(thiophene-2-sulfonyl)piperidine
CID 42585253
4-{3-[4-(Propan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl}-1-(thiophene-2-sulfonyl)piperidine
CID 42585261

Frequently Asked Questions

What is the IUPAC name of 5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 42585264) is 5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2noc(C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc(OC)c1OC.
What is the InChIKey of 5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is YHYVKFLOOCYBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-26-15-11-14(12-16(27-2)18(15)28-3)19-21-20(29-22-19)13-6-8-23(9-7-13)31(24,25)17-5-4-10-30-17/h4-5,10-13H,6-9H2,1-3H3.
What are the key properties of 5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
5-(1-thiophen-2-ylsulfonylpiperidin-4-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-4-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 42585264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).