1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C20H19N3O3S — CID 2155716

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIInChI=1S/C20H19N3O3S/c1-25-16-9-4-7-15(12-16)19-21-22-20(26-19)27-13-18(24)23-11-5-8-14-6-2-3-10-17(14)23/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3
InChIKeyTXIAXKJMKHVHHY-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.82
Rot. Bonds5

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2155716) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID2155716
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIInChI=1S/C20H19N3O3S/c1-25-16-9-4-7-15(12-16)19-21-22-20(26-19)27-13-18(24)23-11-5-8-14-6-2-3-10-17(14)23/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3
InChIKeyTXIAXKJMKHVHHY-UHFFFAOYSA-N
XLogP3.82
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-((5-(3-Hydroxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1206453
1-(6-Methoxy-2,2,4-trimethyl-1-quinolinyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]ethanone
CID 1167735
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2155723
((4-Fluoro-phenyl)-{2-[5-(3-methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-amino)-acetic acid ethyl ester
CID 644711
N-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]-N-[(4-methoxyphenyl)methyl]acetamide
CID 652699
N,N-Diisopropyl-2-[5-(3-methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 655453
2-((5-(3-Methoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(piperidin-1-yl)ethanone
CID 861530
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((5-(o-tolyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 1121266
1-({[5-(4-Methoxybenzyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)-4-phenylpiperazine
CID 1285137
2-[[5-(4-Ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155741
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155755
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2155812

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 2155716) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1cccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is TXIAXKJMKHVHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-25-16-9-4-7-15(12-16)19-21-22-20(26-19)27-13-18(24)23-11-5-8-14-6-2-3-10-17(14)23/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 381.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2155716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).