[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

C22H22N2O3S — CID 46826981

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OC(C)C(=O)N(C)Cc3ccccc3)cs2)cc1
InChIInChI=1S/C22H22N2O3S/c1-15-9-11-18(12-10-15)20-23-19(14-28-20)22(26)27-16(2)21(25)24(3)13-17-7-5-4-6-8-17/h4-12,14,16H,13H2,1-3H3
InChIKeyGUTZSVGSAALYAC-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.32
Rot. Bonds6

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 46826981) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID46826981
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OC(C)C(=O)N(C)Cc3ccccc3)cs2)cc1
InChIInChI=1S/C22H22N2O3S/c1-15-9-11-18(12-10-15)20-23-19(14-28-20)22(26)27-16(2)21(25)24(3)13-17-7-5-4-6-8-17/h4-12,14,16H,13H2,1-3H3
InChIKeyGUTZSVGSAALYAC-UHFFFAOYSA-N
XLogP4.32
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838034
[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 39967446
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721172
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310472
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660459
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 18092196
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46608954
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310531
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736687
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
2-(4-chlorophenyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 18114414
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634627

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 46826981) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is Cc1ccc(-c2nc(C(=O)OC(C)C(=O)N(C)Cc3ccccc3)cs2)cc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GUTZSVGSAALYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15-9-11-18(12-10-15)20-23-19(14-28-20)22(26)27-16(2)21(25)24(3)13-17-7-5-4-6-8-17/h4-12,14,16H,13H2,1-3H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46826981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).