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

C21H19FN4O3S — CID 41075823

IUPAC2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)n2)cc1
InChIInChI=1S/C21H19FN4O3S/c1-3-14-4-6-15(7-5-14)19-23-18(29-26-19)12-30-21-25-24-20(28-21)13(2)27-17-10-8-16(22)9-11-17/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1
InChIKeyIABDTUPFUNYFMU-CYBMUJFWSA-N
MW426.47 g/mol
LogP5.25
Rot. Bonds8

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

2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole (PubChem CID 41075823) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
PubChem CID41075823
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)n2)cc1
InChIInChI=1S/C21H19FN4O3S/c1-3-14-4-6-15(7-5-14)19-23-18(29-26-19)12-30-21-25-24-20(28-21)13(2)27-17-10-8-16(22)9-11-17/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1
InChIKeyIABDTUPFUNYFMU-CYBMUJFWSA-N
XLogP5.25
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46825324
6-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8639889
5-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 30926260
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
CID 9399434
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957782
2-[1-(2-fluorophenoxy)ethyl]-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 24573761
3-(4-ethylphenyl)-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24523209
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
CID 60602055
(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 7976807
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
CID 24573592
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 16566320
2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 126021177

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole (CID 41075823) is 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole is CCc1ccc(-c2noc(CSc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)n2)cc1.
What is the InChIKey of 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The InChIKey is IABDTUPFUNYFMU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-3-14-4-6-15(7-5-14)19-23-18(29-26-19)12-30-21-25-24-20(28-21)13(2)27-17-10-8-16(22)9-11-17/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole has a molecular weight of 426.47 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 41075823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).