[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C19H21N3O4S — CID 2376920

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H21N3O4S/c1-27-18-16(3-2-8-20-18)19(24)26-13-17(23)21-14-4-6-15(7-5-14)22-9-11-25-12-10-22/h2-8H,9-13H2,1H3,(H,21,23)
InChIKeyXJSYQORAEHZSQX-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.44
Rot. Bonds6

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2376920) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2376920
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H21N3O4S/c1-27-18-16(3-2-8-20-18)19(24)26-13-17(23)21-14-4-6-15(7-5-14)22-9-11-25-12-10-22/h2-8H,9-13H2,1H3,(H,21,23)
InChIKeyXJSYQORAEHZSQX-UHFFFAOYSA-N
XLogP2.44
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-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

Related Compounds

[2-(4-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
2-(Dimethylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2099420
2-((2-Methoxyethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2110639
2-(Cyclopropylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2365800
2-(Cyclohexyl(ethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2384821
2-Oxo-2-[(propan-2-yl)amino]ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2454114
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2571237
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4246418
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4572930
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4782020
Ethyl 4-methyl-6-(((2-(methylthio)nicotinoyl)oxy)methyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4875653
Nicotinic acid (4-fluoro-phenylcarbamoyl)-methyl ester
CID 656057

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2376920) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is XJSYQORAEHZSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-27-18-16(3-2-8-20-18)19(24)26-13-17(23)21-14-4-6-15(7-5-14)22-9-11-25-12-10-22/h2-8H,9-13H2,1H3,(H,21,23).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2376920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).