1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone

C17H22N2O3S — CID 127052824

IUPAC1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone
SMILESCOc1ccc(CCSCC(=O)c2noc(C(C)(C)C)n2)cc1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)16-18-15(19-22-16)14(20)11-23-10-9-12-5-7-13(21-4)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyUHRXMIQRNQXSAA-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.53
Rot. Bonds7

About 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone (PubChem CID 127052824) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone
PubChem CID127052824
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone
SMILESCOc1ccc(CCSCC(=O)c2noc(C(C)(C)C)n2)cc1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)16-18-15(19-22-16)14(20)11-23-10-9-12-5-7-13(21-4)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyUHRXMIQRNQXSAA-UHFFFAOYSA-N
XLogP3.53
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone?
The IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone (CID 127052824) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone.
What is the SMILES notation for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone?
The canonical SMILES for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone is COc1ccc(CCSCC(=O)c2noc(C(C)(C)C)n2)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone?
The InChIKey is UHRXMIQRNQXSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-17(2,3)16-18-15(19-22-16)14(20)11-23-10-9-12-5-7-13(21-4)8-6-12/h5-8H,9-11H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone?
1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone has a molecular weight of 334.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone is sourced from PubChem (CID 127052824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).