[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C22H22N2O3S — CID 8959928

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C22H22N2O3S/c1-13-9-8-10-14(2)18(13)24-20(25)16(4)27-22(26)19-15(3)23-21(28-19)17-11-6-5-7-12-17/h5-12,16H,1-4H3,(H,24,25)/t16-/m1/s1
InChIKeyJZJSGKPTPIEFCY-MRXNPFEDSA-N
MW394.50 g/mol
LogP4.92
Rot. Bonds5

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8959928) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8959928
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C22H22N2O3S/c1-13-9-8-10-14(2)18(13)24-20(25)16(4)27-22(26)19-15(3)23-21(28-19)17-11-6-5-7-12-17/h5-12,16H,1-4H3,(H,24,25)/t16-/m1/s1
InChIKeyJZJSGKPTPIEFCY-MRXNPFEDSA-N
XLogP4.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383889
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721123
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825916
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43015341
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959915
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724507
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43032000
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660296
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 46825687
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721172
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959886
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137688

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 8959928) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is Cc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1sc(-c2ccccc2)nc1C.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is JZJSGKPTPIEFCY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-13-9-8-10-14(2)18(13)24-20(25)16(4)27-22(26)19-15(3)23-21(28-19)17-11-6-5-7-12-17/h5-12,16H,1-4H3,(H,24,25)/t16-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8959928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).