2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

C21H20N4O4S — CID 46825324

IUPAC2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3nnc(-c4cc(OC)cc(OC)c4)o3)n2)cc1
InChIInChI=1S/C21H20N4O4S/c1-4-13-5-7-14(8-6-13)19-22-18(29-25-19)12-30-21-24-23-20(28-21)15-9-16(26-2)11-17(10-15)27-3/h5-11H,4,12H2,1-3H3
InChIKeyAVXLLRGTXCTLGO-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.66
Rot. Bonds8

About 2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 46825324) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID46825324
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3nnc(-c4cc(OC)cc(OC)c4)o3)n2)cc1
InChIInChI=1S/C21H20N4O4S/c1-4-13-5-7-14(8-6-13)19-22-18(29-25-19)12-30-21-24-23-20(28-21)15-9-16(26-2)11-17(10-15)27-3/h5-11H,4,12H2,1-3H3
InChIKeyAVXLLRGTXCTLGO-UHFFFAOYSA-N
XLogP4.66
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
CID 41075823
2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8528974
2-(3,5-dimethylphenyl)-5-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 55553029
2-(3,5-dimethoxyphenyl)-5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7683396
2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
CID 60602055
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
2-(4-methoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 31768026
2-(3,5-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4794491
3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 6978509
2-(4-methoxyphenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2579534
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 46825324) is 2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is CCc1ccc(-c2noc(CSc3nnc(-c4cc(OC)cc(OC)c4)o3)n2)cc1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is AVXLLRGTXCTLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-4-13-5-7-14(8-6-13)19-22-18(29-25-19)12-30-21-24-23-20(28-21)15-9-16(26-2)11-17(10-15)27-3/h5-11H,4,12H2,1-3H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 424.48 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46825324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).