5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole

C22H30N4O5S — CID 123832874

IUPAC5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCOCc1nc(N2CCC(C3C4CC43CCOc3ccc(S(C)(=O)=O)cn3)CC2)no1
InChIInChI=1S/C22H30N4O5S/c1-3-29-14-19-24-21(25-31-19)26-9-6-15(7-10-26)20-17-12-22(17,20)8-11-30-18-5-4-16(13-23-18)32(2,27)28/h4-5,13,15,17,20H,3,6-12,14H2,1-2H3
InChIKeyBHDKFGUHAUKPTK-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.73
Rot. Bonds10

About 5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole

5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 123832874) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is 5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole
PubChem CID123832874
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCOCc1nc(N2CCC(C3C4CC43CCOc3ccc(S(C)(=O)=O)cn3)CC2)no1
InChIInChI=1S/C22H30N4O5S/c1-3-29-14-19-24-21(25-31-19)26-9-6-15(7-10-26)20-17-12-22(17,20)8-11-30-18-5-4-16(13-23-18)32(2,27)28/h4-5,13,15,17,20H,3,6-12,14H2,1-2H3
InChIKeyBHDKFGUHAUKPTK-UHFFFAOYSA-N
XLogP2.73
TPSA107.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole (CID 123832874) is 5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole is CCOCc1nc(N2CCC(C3C4CC43CCOc3ccc(S(C)(=O)=O)cn3)CC2)no1.
What is the InChIKey of 5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is BHDKFGUHAUKPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-3-29-14-19-24-21(25-31-19)26-9-6-15(7-10-26)20-17-12-22(17,20)8-11-30-18-5-4-16(13-23-18)32(2,27)28/h4-5,13,15,17,20H,3,6-12,14H2,1-2H3.
What are the key properties of 5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole?
5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 462.57 g/mol, XLogP of 2.73, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-3-[4-[1-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]-2-bicyclo[1.1.0]butanyl]piperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 123832874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).