5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole

C22H30N4O3S — CID 129309578

IUPAC5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCS(=O)c1ccc(OCCC2CC2C2CCN(c3noc(C4(C)CC4)n3)CC2)nc1
InChIInChI=1S/C22H30N4O3S/c1-22(8-9-22)20-24-21(25-29-20)26-10-5-15(6-11-26)18-13-16(18)7-12-28-19-4-3-17(14-23-19)30(2)27/h3-4,14-16,18H,5-13H2,1-2H3
InChIKeyPSZYQHSSQAAELA-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.58
Rot. Bonds8

About 5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole

5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 129309578) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
PubChem CID129309578
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCS(=O)c1ccc(OCCC2CC2C2CCN(c3noc(C4(C)CC4)n3)CC2)nc1
InChIInChI=1S/C22H30N4O3S/c1-22(8-9-22)20-24-21(25-29-20)26-10-5-15(6-11-26)18-13-16(18)7-12-28-19-4-3-17(14-23-19)30(2)27/h3-4,14-16,18H,5-13H2,1-2H3
InChIKeyPSZYQHSSQAAELA-UHFFFAOYSA-N
XLogP3.58
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-(4-((1R,2S)-2-(2-(5-(methylsulfonyl)pyridin-2-yloxy)ethyl)cyclopropyl)piperidin-1-yl)pyrimidine
CID 53235534
Pmid21273063C58
CID 57518495
3-[4-[(1R,2S)-2-[2-(5-methylsulfonylpyridin-2-yl)oxyethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 66562130
3-[4-[(1R,2S)-2-[2-(5-methylsulfonylpyridin-2-yl)oxyethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole
CID 66562346
5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
CID 70856306
3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole
CID 70856375
3-[4-[2-[2-[(5-Methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole
CID 77143040
5-[4-[(1R,2S)-2-[2-(5-methylsulfonylpyridin-2-yl)oxyethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 89982020
3-(2-fluoroethoxymethyl)-5-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
CID 89983921
5-[4-[2-[2-[(5-Methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 123927915
6-[2-[2-[1-[3-(2,2,2-Trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]pyridine-3-thiol
CID 129309895
3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 129309899

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (CID 129309578) is 5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole is CS(=O)c1ccc(OCCC2CC2C2CCN(c3noc(C4(C)CC4)n3)CC2)nc1.
What is the InChIKey of 5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is PSZYQHSSQAAELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-22(8-9-22)20-24-21(25-29-20)26-10-5-15(6-11-26)18-13-16(18)7-12-28-19-4-3-17(14-23-19)30(2)27/h3-4,14-16,18H,5-13H2,1-2H3.
What are the key properties of 5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 430.57 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylcyclopropyl)-3-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 129309578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).