3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole

C23H22N4O3S — CID 50832549

IUPAC3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(-c3cc(N4CCSCC4)nc4ccccc34)n2)c1OC
InChIInChI=1S/C23H22N4O3S/c1-28-19-9-5-7-16(21(19)29-2)22-25-23(30-26-22)17-14-20(27-10-12-31-13-11-27)24-18-8-4-3-6-15(17)18/h3-9,14H,10-13H2,1-2H3
InChIKeyDHEMWGIDHMNSLO-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.52
Rot. Bonds5

About 3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole

3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole (PubChem CID 50832549) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole
PubChem CID50832549
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(-c3cc(N4CCSCC4)nc4ccccc34)n2)c1OC
InChIInChI=1S/C23H22N4O3S/c1-28-19-9-5-7-16(21(19)29-2)22-25-23(30-26-22)17-14-20(27-10-12-31-13-11-27)24-18-8-4-3-6-15(17)18/h3-9,14H,10-13H2,1-2H3
InChIKeyDHEMWGIDHMNSLO-UHFFFAOYSA-N
XLogP4.52
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole (CID 50832549) is 3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole is COc1cccc(-c2noc(-c3cc(N4CCSCC4)nc4ccccc34)n2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole?
The InChIKey is DHEMWGIDHMNSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-28-19-9-5-7-16(21(19)29-2)22-25-23(30-26-22)17-14-20(27-10-12-31-13-11-27)24-18-8-4-3-6-15(17)18/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole?
3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole has a molecular weight of 434.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 50832549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).