[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

C23H22F2N2O5S — CID 55420787

IUPAC[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OC(C)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C23H22F2N2O5S/c1-13-17(14(2)32-27-13)12-33-20-11-7-4-8-16(20)22(29)30-15(3)21(28)26-18-9-5-6-10-19(18)31-23(24)25/h4-11,15,23H,12H2,1-3H3,(H,26,28)
InChIKeyHEKNYRZLNWHZFZ-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.37
Rot. Bonds9

About [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (PubChem CID 55420787) has the molecular formula C23H22F2N2O5S and a molecular weight of 476.50 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
PubChem CID55420787
Molecular FormulaC23H22F2N2O5S
Molecular Weight476.50 g/mol
Exact Mass476.12
IUPAC Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OC(C)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C23H22F2N2O5S/c1-13-17(14(2)32-27-13)12-33-20-11-7-4-8-16(20)22(29)30-15(3)21(28)26-18-9-5-6-10-19(18)31-23(24)25/h4-11,15,23H,12H2,1-3H3,(H,26,28)
InChIKeyHEKNYRZLNWHZFZ-UHFFFAOYSA-N
XLogP5.37
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55420743
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522849
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270038
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55508427
[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186553
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 40834634
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270043
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938895
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938894
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
CID 46641324
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 24526366
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 9306877

Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (CID 55420787) is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is Cc1noc(C)c1CSc1ccccc1C(=O)OC(C)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is HEKNYRZLNWHZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O5S/c1-13-17(14(2)32-27-13)12-33-20-11-7-4-8-16(20)22(29)30-15(3)21(28)26-18-9-5-6-10-19(18)31-23(24)25/h4-11,15,23H,12H2,1-3H3,(H,26,28).
What are the key properties of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 476.50 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 55420787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).