[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C19H22N2O4S2 — CID 46545343

IUPAC[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)OCC(=O)N3CCOC(C)C3)cc2)cs1
InChIInChI=1S/C19H22N2O4S2/c1-13-9-21(7-8-24-13)18(22)10-25-19(23)15-3-5-17(6-4-15)27-12-16-11-26-14(2)20-16/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyHKGWBTKPTKHOEO-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.15
Rot. Bonds6

About [2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 46545343) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is [2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID46545343
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)OCC(=O)N3CCOC(C)C3)cc2)cs1
InChIInChI=1S/C19H22N2O4S2/c1-13-9-21(7-8-24-13)18(22)10-25-19(23)15-3-5-17(6-4-15)27-12-16-11-26-14(2)20-16/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyHKGWBTKPTKHOEO-UHFFFAOYSA-N
XLogP3.15
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 18149571
[2-(4-methylphenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 30344298
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46510669
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998394
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46510701
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46611968
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607034
[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 46551500
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55563042
[2-(2,4-difluorophenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 24620693
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 18130717
1-[2-(hydroxymethyl)morpholin-4-yl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone
CID 81208290

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 46545343) is [2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccc(C(=O)OCC(=O)N3CCOC(C)C3)cc2)cs1.
What is the InChIKey of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is HKGWBTKPTKHOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-13-9-21(7-8-24-13)18(22)10-25-19(23)15-3-5-17(6-4-15)27-12-16-11-26-14(2)20-16/h3-6,11,13H,7-10,12H2,1-2H3.
What are the key properties of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 406.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 46545343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).