5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

C23H34N4O5S — CID 53492532

IUPAC5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCC(OC3CCC(Oc4ccc(S(C)(=O)=O)cn4)CC3)CC2)n1
InChIInChI=1S/C23H34N4O5S/c1-16(2)23-25-22(32-26-23)15-27-12-10-19(11-13-27)30-17-4-6-18(7-5-17)31-21-9-8-20(14-24-21)33(3,28)29/h8-9,14,16-19H,4-7,10-13,15H2,1-3H3
InChIKeyXTOCHTDNHREPJR-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.36
Rot. Bonds8

About 5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 53492532) has the molecular formula C23H34N4O5S and a molecular weight of 478.62 g/mol. Its IUPAC name is 5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID53492532
Molecular FormulaC23H34N4O5S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCC(OC3CCC(Oc4ccc(S(C)(=O)=O)cn4)CC3)CC2)n1
InChIInChI=1S/C23H34N4O5S/c1-16(2)23-25-22(32-26-23)15-27-12-10-19(11-13-27)30-17-4-6-18(7-5-17)31-21-9-8-20(14-24-21)33(3,28)29/h8-9,14,16-19H,4-7,10-13,15H2,1-3H3
InChIKeyXTOCHTDNHREPJR-UHFFFAOYSA-N
XLogP3.36
TPSA107.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 53492532) is 5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(CN2CCC(OC3CCC(Oc4ccc(S(C)(=O)=O)cn4)CC3)CC2)n1.
What is the InChIKey of 5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is XTOCHTDNHREPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5S/c1-16(2)23-25-22(32-26-23)15-27-12-10-19(11-13-27)30-17-4-6-18(7-5-17)31-21-9-8-20(14-24-21)33(3,28)29/h8-9,14,16-19H,4-7,10-13,15H2,1-3H3.
What are the key properties of 5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 478.62 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 53492532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).