[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate

C21H18F2N2O3S — CID 7796055

IUPAC[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c(C)c1
InChIInChI=1S/C21H18F2N2O3S/c1-11-4-6-15(12(2)8-11)20(27)28-13(3)19(26)25-21-24-18(10-29-21)14-5-7-16(22)17(23)9-14/h4-10,13H,1-3H3,(H,24,25,26)/t13-/m1/s1
InChIKeyQNADDVAVRXKFRG-CYBMUJFWSA-N
MW416.45 g/mol
LogP4.89
Rot. Bonds5

About [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate

[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate (PubChem CID 7796055) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
PubChem CID7796055
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c(C)c1
InChIInChI=1S/C21H18F2N2O3S/c1-11-4-6-15(12(2)8-11)20(27)28-13(3)19(26)25-21-24-18(10-29-21)14-5-7-16(22)17(23)9-14/h4-10,13H,1-3H3,(H,24,25,26)/t13-/m1/s1
InChIKeyQNADDVAVRXKFRG-CYBMUJFWSA-N
XLogP4.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7794025
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 7663239
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] propanoate
CID 7851224
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 7775931
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7891674
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890199
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pentanoate
CID 7790378
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 43029888
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509239
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 8801425
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzamide
CID 16820840
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 40834193

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The IUPAC name of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate (CID 7796055) is [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate.
What is the SMILES notation for [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The canonical SMILES for [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c(C)c1.
What is the InChIKey of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The InChIKey is QNADDVAVRXKFRG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-11-4-6-15(12(2)8-11)20(27)28-13(3)19(26)25-21-24-18(10-29-21)14-5-7-16(22)17(23)9-14/h4-10,13H,1-3H3,(H,24,25,26)/t13-/m1/s1.
What are the key properties of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate has a molecular weight of 416.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate is sourced from PubChem (CID 7796055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).