[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C23H25N3O6S — CID 46608419

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cccnc2SCc2cc(C)on2)c1
InChIInChI=1S/C23H25N3O6S/c1-14-10-16(26-32-14)13-33-22-18(6-5-9-24-22)23(28)31-12-21(27)25-15(2)19-11-17(29-3)7-8-20(19)30-4/h5-11,15H,12-13H2,1-4H3,(H,25,27)
InChIKeyCVOPLIBGVIOTAI-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.72
Rot. Bonds10

About [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 46608419) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID46608419
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cccnc2SCc2cc(C)on2)c1
InChIInChI=1S/C23H25N3O6S/c1-14-10-16(26-32-14)13-33-22-18(6-5-9-24-22)23(28)31-12-21(27)25-15(2)19-11-17(29-3)7-8-20(19)30-4/h5-11,15H,12-13H2,1-4H3,(H,25,27)
InChIKeyCVOPLIBGVIOTAI-UHFFFAOYSA-N
XLogP3.72
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 46608419) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is COc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cccnc2SCc2cc(C)on2)c1.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is CVOPLIBGVIOTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-14-10-16(26-32-14)13-33-22-18(6-5-9-24-22)23(28)31-12-21(27)25-15(2)19-11-17(29-3)7-8-20(19)30-4/h5-11,15H,12-13H2,1-4H3,(H,25,27).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 46608419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).