3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C23H25N3O5S — CID 55873952

IUPAC3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCCc4cc(S(C)(=O)=O)ccc43)n2)cc1
InChIInChI=1S/C23H25N3O5S/c1-3-30-18-8-6-16(7-9-18)23-24-21(31-25-23)12-13-22(27)26-14-4-5-17-15-19(32(2,28)29)10-11-20(17)26/h6-11,15H,3-5,12-14H2,1-2H3
InChIKeyQNCXARIYWGBVEH-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.45
Rot. Bonds7

About 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 55873952) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID55873952
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCCc4cc(S(C)(=O)=O)ccc43)n2)cc1
InChIInChI=1S/C23H25N3O5S/c1-3-30-18-8-6-16(7-9-18)23-24-21(31-25-23)12-13-22(27)26-14-4-5-17-15-19(32(2,28)29)10-11-20(17)26/h6-11,15H,3-5,12-14H2,1-2H3
InChIKeyQNCXARIYWGBVEH-UHFFFAOYSA-N
XLogP3.45
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 43066706
4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 34803748
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 55623227
1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydroindol-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 50789486
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-2-carboxylic acid
CID 119176152
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815110
(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 125118228
3-(3,4-difluorophenyl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 55872667
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 43056964
1-(2,3-dihydroindol-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762972
1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one
CID 55872668

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 55873952) is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one is CCOc1ccc(-c2noc(CCC(=O)N3CCCc4cc(S(C)(=O)=O)ccc43)n2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is QNCXARIYWGBVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-3-30-18-8-6-16(7-9-18)23-24-21(31-25-23)12-13-22(27)26-14-4-5-17-15-19(32(2,28)29)10-11-20(17)26/h6-11,15H,3-5,12-14H2,1-2H3.
What are the key properties of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 455.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 55873952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).