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

C22H21FN2O3S — CID 9383889

IUPAC[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C22H21FN2O3S/c1-12-6-5-7-13(2)18(12)25-20(26)15(4)28-22(27)19-14(3)24-21(29-19)16-8-10-17(23)11-9-16/h5-11,15H,1-4H3,(H,25,26)/t15-/m0/s1
InChIKeyUFRXEHKJZPFNFA-HNNXBMFYSA-N
MW412.49 g/mol
LogP5.06
Rot. Bonds5

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

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 9383889) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID9383889
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C22H21FN2O3S/c1-12-6-5-7-13(2)18(12)25-20(26)15(4)28-22(27)19-14(3)24-21(29-19)16-8-10-17(23)11-9-16/h5-11,15H,1-4H3,(H,25,26)/t15-/m0/s1
InChIKeyUFRXEHKJZPFNFA-HNNXBMFYSA-N
XLogP5.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959928
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513840
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383883
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46626343
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383871
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721123
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513779
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578454
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959915
[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-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383903
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825916

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 9383889) is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1cccc(C)c1NC(=O)[C@H](C)OC(=O)c1sc(-c2ccc(F)cc2)nc1C.
What is the InChIKey of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UFRXEHKJZPFNFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-12-6-5-7-13(2)18(12)25-20(26)15(4)28-22(27)19-14(3)24-21(29-19)16-8-10-17(23)11-9-16/h5-11,15H,1-4H3,(H,25,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9383889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).