1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone

C21H22N2O5S — CID 4823848

IUPAC1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cc(OC)cc(OC)c2)o1
InChIInChI=1S/C21H22N2O5S/c1-5-27-19-7-6-14(13(2)24)8-16(19)12-29-21-23-22-20(28-21)15-9-17(25-3)11-18(10-15)26-4/h6-11H,5,12H2,1-4H3
InChIKeyNPDJACBOGKSWBP-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.65
Rot. Bonds9

About 1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone

1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone (PubChem CID 4823848) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
PubChem CID4823848
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cc(OC)cc(OC)c2)o1
InChIInChI=1S/C21H22N2O5S/c1-5-27-19-7-6-14(13(2)24)8-16(19)12-29-21-23-22-20(28-21)15-9-17(25-3)11-18(10-15)26-4/h6-11H,5,12H2,1-4H3
InChIKeyNPDJACBOGKSWBP-UHFFFAOYSA-N
XLogP4.65
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone with MolForge

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Related Compounds

2-(3,5-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4794491
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 4783731
1-[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 55021251
N-(3-acetylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3164483
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
2-(4-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7644573
3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 6978509
1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
CID 2120514
2-(3,5-dimethoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7683400
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 1172988
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7420173

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone (CID 4823848) is 1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cc(OC)cc(OC)c2)o1.
What is the InChIKey of 1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The InChIKey is NPDJACBOGKSWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-5-27-19-7-6-14(13(2)24)8-16(19)12-29-21-23-22-20(28-21)15-9-17(25-3)11-18(10-15)26-4/h6-11H,5,12H2,1-4H3.
What are the key properties of 1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone?
1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone has a molecular weight of 414.48 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 4823848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).