2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C23H28N2O5S — CID 30662789

IUPAC2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCCOc3ccc(C(C)(C)C)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O5S/c1-23(2,3)16-7-9-17(10-8-16)29-11-12-31-22-25-24-21(30-22)15-13-18(26-4)20(28-6)19(14-15)27-5/h7-10,13-14H,11-12H2,1-6H3
InChIKeyGLUIETPZOAZCMC-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.23
Rot. Bonds9

About 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 30662789) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID30662789
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCCOc3ccc(C(C)(C)C)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O5S/c1-23(2,3)16-7-9-17(10-8-16)29-11-12-31-22-25-24-21(30-22)15-13-18(26-4)20(28-6)19(14-15)27-5/h7-10,13-14H,11-12H2,1-6H3
InChIKeyGLUIETPZOAZCMC-UHFFFAOYSA-N
XLogP5.23
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.23
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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Related Compounds

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 16536541
2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 4823254
2-prop-2-enylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 2274823
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-(2-methoxyphenyl)-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 78765739
2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 78765960
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545
2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112780389
N-[2-(4-tert-butylphenoxy)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 55373048
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 30662789) is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(SCCOc3ccc(C(C)(C)C)cc3)o2)cc(OC)c1OC.
What is the InChIKey of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is GLUIETPZOAZCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-23(2,3)16-7-9-17(10-8-16)29-11-12-31-22-25-24-21(30-22)15-13-18(26-4)20(28-6)19(14-15)27-5/h7-10,13-14H,11-12H2,1-6H3.
What are the key properties of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 444.55 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 30662789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).