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

C20H23N3O3S2 — CID 42585278

IUPAC3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-14(2)15-5-7-16(8-6-15)19-21-20(26-22-19)17-9-11-23(12-10-17)28(24,25)18-4-3-13-27-18/h3-8,13-14,17H,9-12H2,1-2H3
InChIKeyFVDCTNQYLPWVBS-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.49
Rot. Bonds5

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

3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 42585278) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID42585278
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-14(2)15-5-7-16(8-6-15)19-21-20(26-22-19)17-9-11-23(12-10-17)28(24,25)18-4-3-13-27-18/h3-8,13-14,17H,9-12H2,1-2H3
InChIKeyFVDCTNQYLPWVBS-UHFFFAOYSA-N
XLogP4.49
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole (CID 42585278) is 3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole is CC(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is FVDCTNQYLPWVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-14(2)15-5-7-16(8-6-15)19-21-20(26-22-19)17-9-11-23(12-10-17)28(24,25)18-4-3-13-27-18/h3-8,13-14,17H,9-12H2,1-2H3.
What are the key properties of 3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 417.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 42585278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).