ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole

C19H29N3O3S — CID 143388136

IUPACethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
SMILESCC.CCc1cc(-c2noc(COC3CCNCC3)n2)ccc1S(C)=O
InChIInChI=1S/C17H23N3O3S.C2H6/c1-3-12-10-13(4-5-15(12)24(2)21)17-19-16(23-20-17)11-22-14-6-8-18-9-7-14;1-2/h4-5,10,14,18H,3,6-9,11H2,1-2H3;1-2H3
InChIKeyDYBMZGXXJMHPGQ-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.33
Rot. Bonds6

About ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole

ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole (PubChem CID 143388136) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Nameethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
PubChem CID143388136
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Nameethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
SMILESCC.CCc1cc(-c2noc(COC3CCNCC3)n2)ccc1S(C)=O
InChIInChI=1S/C17H23N3O3S.C2H6/c1-3-12-10-13(4-5-15(12)24(2)21)17-19-16(23-20-17)11-22-14-6-8-18-9-7-14;1-2/h4-5,10,14,18H,3,6-9,11H2,1-2H3;1-2H3
InChIKeyDYBMZGXXJMHPGQ-UHFFFAOYSA-N
XLogP3.33
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole?
The IUPAC name of ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole (CID 143388136) is ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole is CC.CCc1cc(-c2noc(COC3CCNCC3)n2)ccc1S(C)=O.
What is the InChIKey of ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole?
The InChIKey is DYBMZGXXJMHPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S.C2H6/c1-3-12-10-13(4-5-15(12)24(2)21)17-19-16(23-20-17)11-22-14-6-8-18-9-7-14;1-2/h4-5,10,14,18H,3,6-9,11H2,1-2H3;1-2H3.
What are the key properties of ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole?
ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole has a molecular weight of 379.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(3-ethyl-4-methylsulfinylphenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 143388136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).