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

C18H19N3O4S2 — CID 45498956

IUPAC3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(C3CCCN(S(=O)(=O)c4cccs4)C3)n2)c1
InChIInChI=1S/C18H19N3O4S2/c1-24-15-7-2-5-13(11-15)17-19-18(25-20-17)14-6-3-9-21(12-14)27(22,23)16-8-4-10-26-16/h2,4-5,7-8,10-11,14H,3,6,9,12H2,1H3
InChIKeyPWIWAKNRRXACEJ-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.38
Rot. Bonds5

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

3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole (PubChem CID 45498956) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
PubChem CID45498956
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(C3CCCN(S(=O)(=O)c4cccs4)C3)n2)c1
InChIInChI=1S/C18H19N3O4S2/c1-24-15-7-2-5-13(11-15)17-19-18(25-20-17)14-6-3-9-21(12-14)27(22,23)16-8-4-10-26-16/h2,4-5,7-8,10-11,14H,3,6,9,12H2,1H3
InChIKeyPWIWAKNRRXACEJ-UHFFFAOYSA-N
XLogP3.38
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole (CID 45498956) is 3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole is COc1cccc(-c2noc(C3CCCN(S(=O)(=O)c4cccs4)C3)n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is PWIWAKNRRXACEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-24-15-7-2-5-13(11-15)17-19-18(25-20-17)14-6-3-9-21(12-14)27(22,23)16-8-4-10-26-16/h2,4-5,7-8,10-11,14H,3,6,9,12H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole?
3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 405.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 45498956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).