methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate

C18H23N3O6S — CID 16658920

IUPACmethyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cc(C(=O)NC(C)c2nc(C)oc2C)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C18H23N3O6S/c1-10(16-11(2)27-12(3)20-16)19-17(22)13-7-14(18(23)26-5)9-15(8-13)21(4)28(6,24)25/h7-10H,1-6H3,(H,19,22)
InChIKeyWOOYSLLLUGWBMU-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.96
Rot. Bonds6

About methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate

methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 16658920) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
PubChem CID16658920
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Namemethyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cc(C(=O)NC(C)c2nc(C)oc2C)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C18H23N3O6S/c1-10(16-11(2)27-12(3)20-16)19-17(22)13-7-14(18(23)26-5)9-15(8-13)21(4)28(6,24)25/h7-10H,1-6H3,(H,19,22)
InChIKeyWOOYSLLLUGWBMU-UHFFFAOYSA-N
XLogP1.96
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate
CID 123997896
N-[1-(4-methoxyphenyl)ethyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 53279777
methyl 3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-methoxybenzoate
CID 59569987
(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 11466674
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 59570030
dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate
CID 133186767
N-[(1R)-1-(4-ethylphenyl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide
CID 100758583
methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate
CID 91468652
methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate
CID 86647414
N-[(2S)-3-methylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]benzamide
CID 100571722
N-[1-(4-methoxyphenoxy)propan-2-yl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 132659634
3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68961965

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate (CID 16658920) is methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate is COC(=O)c1cc(C(=O)NC(C)c2nc(C)oc2C)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is WOOYSLLLUGWBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-10(16-11(2)27-12(3)20-16)19-17(22)13-7-14(18(23)26-5)9-15(8-13)21(4)28(6,24)25/h7-10H,1-6H3,(H,19,22).
What are the key properties of methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 409.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2,5-dimethyl-1,3-oxazol-4-yl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 16658920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).