1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

C24H28N4O5S — CID 55563235

IUPAC1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)OC(C)c2nc(-c3cccnc3)no2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C24H28N4O5S/c1-15-7-10-28(11-8-15)34(30,31)21-13-20(12-16(2)17(21)3)24(29)32-18(4)23-26-22(27-33-23)19-6-5-9-25-14-19/h5-6,9,12-15,18H,7-8,10-11H2,1-4H3
InChIKeyKQXISAMRTIIUGL-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.09
Rot. Bonds6

About 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55563235) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55563235
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)OC(C)c2nc(-c3cccnc3)no2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C24H28N4O5S/c1-15-7-10-28(11-8-15)34(30,31)21-13-20(12-16(2)17(21)3)24(29)32-18(4)23-26-22(27-33-23)19-6-5-9-25-14-19/h5-6,9,12-15,18H,7-8,10-11H2,1-4H3
InChIKeyKQXISAMRTIIUGL-UHFFFAOYSA-N
XLogP4.09
TPSA115.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 55563235) is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is Cc1cc(C(=O)OC(C)c2nc(-c3cccnc3)no2)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is KQXISAMRTIIUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-15-7-10-28(11-8-15)34(30,31)21-13-20(12-16(2)17(21)3)24(29)32-18(4)23-26-22(27-33-23)19-6-5-9-25-14-19/h5-6,9,12-15,18H,7-8,10-11H2,1-4H3.
What are the key properties of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 484.58 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55563235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).