[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate

C20H22N2O4S — CID 3625952

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H22N2O4S/c1-27-18-5-3-2-4-17(18)20(24)26-14-19(23)21-15-6-8-16(9-7-15)22-10-12-25-13-11-22/h2-9H,10-14H2,1H3,(H,21,23)
InChIKeyXLQOYDOYMCACFY-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.04
Rot. Bonds6

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 3625952) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID3625952
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H22N2O4S/c1-27-18-5-3-2-4-17(18)20(24)26-14-19(23)21-15-6-8-16(9-7-15)22-10-12-25-13-11-22/h2-9H,10-14H2,1H3,(H,21,23)
InChIKeyXLQOYDOYMCACFY-UHFFFAOYSA-N
XLogP3.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate 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-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate (CID 3625952) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is XLQOYDOYMCACFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-27-18-5-3-2-4-17(18)20(24)26-14-19(23)21-15-6-8-16(9-7-15)22-10-12-25-13-11-22/h2-9H,10-14H2,1H3,(H,21,23).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 386.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 3625952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).