[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

C20H24N2O5S — CID 24980797

IUPAC[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(NC(=O)CSCC(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)no1
InChIInChI=1S/C20H24N2O5S/c1-11-6-13(3)16(7-12(11)2)20(25)15(5)26-19(24)10-28-9-18(23)21-17-8-14(4)27-22-17/h6-8,15H,9-10H2,1-5H3,(H,21,22,23)
InChIKeyMXWFUEFVOUTXFZ-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.39
Rot. Bonds8

About [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 24980797) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID24980797
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(NC(=O)CSCC(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)no1
InChIInChI=1S/C20H24N2O5S/c1-11-6-13(3)16(7-12(11)2)20(25)15(5)26-19(24)10-28-9-18(23)21-17-8-14(4)27-22-17/h6-8,15H,9-10H2,1-5H3,(H,21,22,23)
InChIKeyMXWFUEFVOUTXFZ-UHFFFAOYSA-N
XLogP3.39
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (CID 24980797) is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is Cc1cc(NC(=O)CSCC(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)no1.
What is the InChIKey of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is MXWFUEFVOUTXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-11-6-13(3)16(7-12(11)2)20(25)15(5)26-19(24)10-28-9-18(23)21-17-8-14(4)27-22-17/h6-8,15H,9-10H2,1-5H3,(H,21,22,23).
What are the key properties of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 404.49 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 24980797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).