5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole

C21H31N3O4S — CID 24963865

IUPAC5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(N2CCC(CCCOc3ccc(S(C)(=O)=O)c(C)c3)CC2)n1
InChIInChI=1S/C21H31N3O4S/c1-4-6-20-22-21(28-23-20)24-12-10-17(11-13-24)7-5-14-27-18-8-9-19(16(2)15-18)29(3,25)26/h8-9,15,17H,4-7,10-14H2,1-3H3
InChIKeyXXYKDYFLCGNWMI-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.81
Rot. Bonds9

About 5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole

5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole (PubChem CID 24963865) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole
PubChem CID24963865
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(N2CCC(CCCOc3ccc(S(C)(=O)=O)c(C)c3)CC2)n1
InChIInChI=1S/C21H31N3O4S/c1-4-6-20-22-21(28-23-20)24-12-10-17(11-13-24)7-5-14-27-18-8-9-19(16(2)15-18)29(3,25)26/h8-9,15,17H,4-7,10-14H2,1-3H3
InChIKeyXXYKDYFLCGNWMI-UHFFFAOYSA-N
XLogP3.81
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole (CID 24963865) is 5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(N2CCC(CCCOc3ccc(S(C)(=O)=O)c(C)c3)CC2)n1.
What is the InChIKey of 5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is XXYKDYFLCGNWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-4-6-20-22-21(28-23-20)24-12-10-17(11-13-24)7-5-14-27-18-8-9-19(16(2)15-18)29(3,25)26/h8-9,15,17H,4-7,10-14H2,1-3H3.
What are the key properties of 5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole?
5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 421.56 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 24963865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).