[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

C26H28N2O5S — CID 30926410

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C26H28N2O5S/c1-16-21(17(2)33-28-16)15-34-23-9-7-6-8-20(23)24(30)32-14-22(29)18-10-12-19(13-11-18)27-25(31)26(3,4)5/h6-13H,14-15H2,1-5H3,(H,27,31)
InChIKeyVXEOWESOJQEDTF-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.61
Rot. Bonds8

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (PubChem CID 30926410) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
PubChem CID30926410
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C26H28N2O5S/c1-16-21(17(2)33-28-16)15-34-23-9-7-6-8-20(23)24(30)32-14-22(29)18-10-12-19(13-11-18)27-25(31)26(3,4)5/h6-13H,14-15H2,1-5H3,(H,27,31)
InChIKeyVXEOWESOJQEDTF-UHFFFAOYSA-N
XLogP5.61
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186546
(2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 18079661
[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186553
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485152
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 43027128
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-bromobenzoate
CID 7433917
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2,2-dimethylpropanoylamino)phenyl]pyridine-3-carboxamide
CID 24644198
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)benzamide
CID 36709348
dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 55345944
N-[4-(2-amino-2-oxoethyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 31861495
N-[4-(dimethylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78776573
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186566

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (CID 30926410) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is VXEOWESOJQEDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-16-21(17(2)33-28-16)15-34-23-9-7-6-8-20(23)24(30)32-14-22(29)18-10-12-19(13-11-18)27-25(31)26(3,4)5/h6-13H,14-15H2,1-5H3,(H,27,31).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 480.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 30926410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).