3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one

C23H20N6O3S — CID 137278795

IUPAC3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(-c2cc(NCCc3cccc4ncccc34)ncn2)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C23H20N6O3S/c1-2-31-18-12-19(33-21(18)22-28-23(30)32-29-22)17-11-20(27-13-26-17)25-10-8-14-5-3-7-16-15(14)6-4-9-24-16/h3-7,9,11-13H,2,8,10H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyCYLYYEQFHROJFL-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.15
Rot. Bonds8

About 3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137278795) has the molecular formula C23H20N6O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137278795
Molecular FormulaC23H20N6O3S
Molecular Weight460.52 g/mol
Exact Mass460.13
IUPAC Name3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(-c2cc(NCCc3cccc4ncccc34)ncn2)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C23H20N6O3S/c1-2-31-18-12-19(33-21(18)22-28-23(30)32-29-22)17-11-20(27-13-26-17)25-10-8-14-5-3-7-16-15(14)6-4-9-24-16/h3-7,9,11-13H,2,8,10H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyCYLYYEQFHROJFL-UHFFFAOYSA-N
XLogP4.15
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278847
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278904
3-[5-[6-[2-(4-bromo-5-fluoro-2-methylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278918
3-[5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278871
3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 156759085
3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473100
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine
CID 146624162
N-ethyl-6-quinolin-5-ylpyrimidin-4-amine
CID 81221755
2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
CID 135380472
5-[6-[2-(2,3-dimethylnaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146467092
3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473088
3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137308164

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137278795) is 3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one is CCOc1cc(-c2cc(NCCc3cccc4ncccc34)ncn2)sc1-c1noc(=O)[nH]1.
What is the InChIKey of 3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CYLYYEQFHROJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S/c1-2-31-18-12-19(33-21(18)22-28-23(30)32-29-22)17-11-20(27-13-26-17)25-10-8-14-5-3-7-16-15(14)6-4-9-24-16/h3-7,9,11-13H,2,8,10H2,1H3,(H,25,26,27)(H,28,29,30).
What are the key properties of 3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 460.52 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137278795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).