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

C22H23N3O5S — CID 2155812

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5S/c1-27-17-11-15(12-18(28-2)20(17)29-3)21-23-24-22(30-21)31-13-19(26)25-10-6-8-14-7-4-5-9-16(14)25/h4-5,7,9,11-12H,6,8,10,13H2,1-3H3
InChIKeyNNXXHJKYGRVJMP-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.83
Rot. Bonds7

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2155812) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID2155812
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5S/c1-27-17-11-15(12-18(28-2)20(17)29-3)21-23-24-22(30-21)31-13-19(26)25-10-6-8-14-7-4-5-9-16(14)25/h4-5,7,9,11-12H,6,8,10,13H2,1-3H3
InChIKeyNNXXHJKYGRVJMP-UHFFFAOYSA-N
XLogP3.83
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 2155812) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc(OC)c1OC.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is NNXXHJKYGRVJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-27-17-11-15(12-18(28-2)20(17)29-3)21-23-24-22(30-21)31-13-19(26)25-10-6-8-14-7-4-5-9-16(14)25/h4-5,7,9,11-12H,6,8,10,13H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 441.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2155812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).