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

C21H21N3O4S — CID 654677

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC
InChIInChI=1S/C21H21N3O4S/c1-26-17-10-9-15(12-18(17)27-2)20-22-23-21(28-20)29-13-19(25)24-11-5-7-14-6-3-4-8-16(14)24/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3
InChIKeyLZZIRIFROQTDCO-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.83
Rot. Bonds6

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 654677) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID654677
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC
InChIInChI=1S/C21H21N3O4S/c1-26-17-10-9-15(12-18(17)27-2)20-22-23-21(28-20)29-13-19(25)24-11-5-7-14-6-3-4-8-16(14)24/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3
InChIKeyLZZIRIFROQTDCO-UHFFFAOYSA-N
XLogP3.83
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Emd 53998
CID 187079
5-(1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl)-6-Methyl-3,6-Dihydro-(1,3,4)Thiadiazin-2-One
CID 446286
1-(6-Methoxy-2,2,4-trimethyl-1-quinolinyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]ethanone
CID 1167735
1-({[5-(3-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)-1,2,3,4-tetrahydroquinoline
CID 2155716
N-{4-[(1Z)-1-(hydroxyimino)ethyl]phenyl}-2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide (8e)
CID 122362929
2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylmethylsulfanyl]-3-isobutyl-3H-quinazolin-4-one
CID 650282
[{2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-(4-fluoro-phenyl)-amino]-acetic acid ethyl ester
CID 652722
({2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 653792
2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylmethylsulfanyl]-3-(tetrahydro-furan-2-ylmethyl)-3H-quinazolin-4-one
CID 654707
2-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 866878
3-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2109668
2-[[5-(4-Ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155741

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 654677) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is LZZIRIFROQTDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-26-17-10-9-15(12-18(17)27-2)20-22-23-21(28-20)29-13-19(25)24-11-5-7-14-6-3-4-8-16(14)24/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 411.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 654677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).