ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate

C22H27N3O6S — CID 46394524

IUPACethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(/C=C\c3onc(C)c3NC(C)=O)cc2)CC1
InChIInChI=1S/C22H27N3O6S/c1-4-30-22(27)18-11-13-25(14-12-18)32(28,29)19-8-5-17(6-9-19)7-10-20-21(23-16(3)26)15(2)24-31-20/h5-10,18H,4,11-14H2,1-3H3,(H,23,26)/b10-7-
InChIKeyAGJSQCSIEHAAMF-YFHOEESVSA-N
MW461.54 g/mol
LogP3.08
Rot. Bonds7

About ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 46394524) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID46394524
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Nameethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(/C=C\c3onc(C)c3NC(C)=O)cc2)CC1
InChIInChI=1S/C22H27N3O6S/c1-4-30-22(27)18-11-13-25(14-12-18)32(28,29)19-8-5-17(6-9-19)7-10-20-21(23-16(3)26)15(2)24-31-20/h5-10,18H,4,11-14H2,1-3H3,(H,23,26)/b10-7-
InChIKeyAGJSQCSIEHAAMF-YFHOEESVSA-N
XLogP3.08
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

N-[3-methyl-5-[(Z)-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethenyl]-1,2-oxazol-4-yl]propanamide
CID 50839020
N-[5-[(Z)-2-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]propanamide
CID 50839226
N-[5-[(Z)-2-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 46394537
N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 46394539
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
N-[5-[(Z)-2-[4-(ethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]cyclopropanecarboxamide
CID 46394651
N-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 102083078
N-[5-[(Z)-2-[4-(benzylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 46394574
N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 92875129
N-[5-[(Z)-2-[4-[(4-methoxyphenyl)methylsulfamoyl]phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 46394527
N-[5-[(Z)-2-[4-(cycloheptylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]propanamide
CID 50839094
ethyl 1-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 20958781

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 46394524) is ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(/C=C\c3onc(C)c3NC(C)=O)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is AGJSQCSIEHAAMF-YFHOEESVSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-4-30-22(27)18-11-13-25(14-12-18)32(28,29)19-8-5-17(6-9-19)7-10-20-21(23-16(3)26)15(2)24-31-20/h5-10,18H,4,11-14H2,1-3H3,(H,23,26)/b10-7-.
What are the key properties of ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46394524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).