3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole

C19H30N4O4S — CID 71081594

IUPAC3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCc1noc(N2CCC(CCCOC3CC=C(S(C)(=O)=O)C(C)=N3)CC2)n1
InChIInChI=1S/C19H30N4O4S/c1-4-17-21-19(27-22-17)23-11-9-15(10-12-23)6-5-13-26-18-8-7-16(14(2)20-18)28(3,24)25/h7,15,18H,4-6,8-13H2,1-3H3
InChIKeyNWUIEGYCJGYEGX-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.76
Rot. Bonds8

About 3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole

3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 71081594) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole
PubChem CID71081594
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCc1noc(N2CCC(CCCOC3CC=C(S(C)(=O)=O)C(C)=N3)CC2)n1
InChIInChI=1S/C19H30N4O4S/c1-4-17-21-19(27-22-17)23-11-9-15(10-12-23)6-5-13-26-18-8-7-16(14(2)20-18)28(3,24)25/h7,15,18H,4-6,8-13H2,1-3H3
InChIKeyNWUIEGYCJGYEGX-UHFFFAOYSA-N
XLogP2.76
TPSA97.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole (CID 71081594) is 3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole is CCc1noc(N2CCC(CCCOC3CC=C(S(C)(=O)=O)C(C)=N3)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is NWUIEGYCJGYEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-4-17-21-19(27-22-17)23-11-9-15(10-12-23)6-5-13-26-18-8-7-16(14(2)20-18)28(3,24)25/h7,15,18H,4-6,8-13H2,1-3H3.
What are the key properties of 3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole?
3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 410.54 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-[3-[(6-methyl-5-methylsulfonyl-2,3-dihydropyridin-2-yl)oxy]propyl]piperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 71081594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).