2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole

C19H21N3O4S — CID 90543462

IUPAC2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccoc4)o3)CC2)c(C)c1
InChIInChI=1S/C19H21N3O4S/c1-13-3-4-17(14(2)11-13)27(23,24)22-8-5-15(6-9-22)18-20-21-19(26-18)16-7-10-25-12-16/h3-4,7,10-12,15H,5-6,8-9H2,1-2H3
InChIKeyRDKKKIDUIJYDAO-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.51
Rot. Bonds4

About 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole

2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole (PubChem CID 90543462) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole
PubChem CID90543462
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccoc4)o3)CC2)c(C)c1
InChIInChI=1S/C19H21N3O4S/c1-13-3-4-17(14(2)11-13)27(23,24)22-8-5-15(6-9-22)18-20-21-19(26-18)16-7-10-25-12-16/h3-4,7,10-12,15H,5-6,8-9H2,1-2H3
InChIKeyRDKKKIDUIJYDAO-UHFFFAOYSA-N
XLogP3.51
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole (CID 90543462) is 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccoc4)o3)CC2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole?
The InChIKey is RDKKKIDUIJYDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-3-4-17(14(2)11-13)27(23,24)22-8-5-15(6-9-22)18-20-21-19(26-18)16-7-10-25-12-16/h3-4,7,10-12,15H,5-6,8-9H2,1-2H3.
What are the key properties of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole?
2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole has a molecular weight of 387.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 90543462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).