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

C21H21N3O4S — CID 647686

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIInChI=1S/C21H21N3O4S/c1-26-16-10-15(11-17(12-16)27-2)20-22-23-21(28-20)29-13-19(25)24-9-5-7-14-6-3-4-8-18(14)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeyFFUARGDGSULKFV-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.83
Rot. Bonds6

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 647686) 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-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID647686
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIInChI=1S/C21H21N3O4S/c1-26-16-10-15(11-17(12-16)27-2)20-22-23-21(28-20)29-13-19(25)24-9-5-7-14-6-3-4-8-18(14)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeyFFUARGDGSULKFV-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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 647686) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-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-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is FFUARGDGSULKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-26-16-10-15(11-17(12-16)27-2)20-22-23-21(28-20)29-13-19(25)24-9-5-7-14-6-3-4-8-18(14)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-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-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 647686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).