1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

C20H19FN2O4S — CID 7421528

IUPAC1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc([C@H](C)Oc2ccccc2F)o1
InChIInChI=1S/C20H19FN2O4S/c1-12(24)14-8-9-17(25-3)15(10-14)11-28-20-23-22-19(27-20)13(2)26-18-7-5-4-6-16(18)21/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyWJVYWGGDYSZLLF-ZDUSSCGKSA-N
MW402.45 g/mol
LogP4.85
Rot. Bonds8

About 1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 7421528) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID7421528
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc([C@H](C)Oc2ccccc2F)o1
InChIInChI=1S/C20H19FN2O4S/c1-12(24)14-8-9-17(25-3)15(10-14)11-28-20-23-22-19(27-20)13(2)26-18-7-5-4-6-16(18)21/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyWJVYWGGDYSZLLF-ZDUSSCGKSA-N
XLogP4.85
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 55021251
N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 42902759
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7420173
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7421479
2-[1-(2-fluorophenoxy)ethyl]-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 24573761
2-(4-chlorophenyl)-5-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 42988332
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 41023380
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 41132023
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 24575569
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41190020
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 24573800
1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 40918010

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 7421528) is 1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc([C@H](C)Oc2ccccc2F)o1.
What is the InChIKey of 1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is WJVYWGGDYSZLLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-12(24)14-8-9-17(25-3)15(10-14)11-28-20-23-22-19(27-20)13(2)26-18-7-5-4-6-16(18)21/h4-10,13H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 402.45 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 7421528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).