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

C20H19FN2O5S — CID 7421593

IUPAC1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc([C@@H](C)Oc3ccccc3F)o2)c(OC)c1
InChIInChI=1S/C20H19FN2O5S/c1-12(27-17-7-5-4-6-15(17)21)19-22-23-20(28-19)29-11-16(24)14-9-8-13(25-2)10-18(14)26-3/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyRCNLSNNOKXCHAX-GFCCVEGCSA-N
MW418.45 g/mol
LogP4.34
Rot. Bonds9

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

1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7421593) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID7421593
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Name1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc([C@@H](C)Oc3ccccc3F)o2)c(OC)c1
InChIInChI=1S/C20H19FN2O5S/c1-12(27-17-7-5-4-6-15(17)21)19-22-23-20(28-19)29-11-16(24)14-9-8-13(25-2)10-18(14)26-3/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyRCNLSNNOKXCHAX-GFCCVEGCSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 7421593) is 1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc([C@@H](C)Oc3ccccc3F)o2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is RCNLSNNOKXCHAX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-12(27-17-7-5-4-6-15(17)21)19-22-23-20(28-19)29-11-16(24)14-9-8-13(25-2)10-18(14)26-3/h4-10,12H,11H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(2-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-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7421593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).