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

C20H19FN2O5S — CID 7957745

IUPAC1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c(OC)c1
InChIInChI=1S/C20H19FN2O5S/c1-12(27-14-6-4-13(21)5-7-14)19-22-23-20(28-19)29-11-17(24)16-9-8-15(25-2)10-18(16)26-3/h4-10,12H,11H2,1-3H3/t12-/m0/s1
InChIKeyQMFHBJYXSKYPAK-LBPRGKRZSA-N
MW418.45 g/mol
LogP4.34
Rot. Bonds9

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

1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7957745) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID7957745
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Name1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c(OC)c1
InChIInChI=1S/C20H19FN2O5S/c1-12(27-14-6-4-13(21)5-7-14)19-22-23-20(28-19)29-11-17(24)16-9-8-15(25-2)10-18(16)26-3/h4-10,12H,11H2,1-3H3/t12-/m0/s1
InChIKeyQMFHBJYXSKYPAK-LBPRGKRZSA-N
XLogP4.34
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-Methoxy-3-(5-phenoxymethyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
CID 654156
S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate
CID 162643633
4-Methoxy-3-[5-(4-methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-benzoic acid methyl ester
CID 647586
4-Methoxy-3-(5-m-tolyloxymethyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
CID 649574
2-[[5-[(4-Methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1134874
7-[[5-[(4-Methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one
CID 162676312
Methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
CID 1134816
1-(2-Fluorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 855330
1-(4-Fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1134887
1-(5-Fluoro-2-hydroxyphenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1172470
2-(2,4-Dimethoxyphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7661375
7-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 75386204

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 7957745) is 1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is QMFHBJYXSKYPAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-12(27-14-6-4-13(21)5-7-14)19-22-23-20(28-19)29-11-17(24)16-9-8-15(25-2)10-18(16)26-3/h4-10,12H,11H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 418.45 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7957745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).