[2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

C21H25N3O7S — CID 55463086

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1
InChIInChI=1S/C21H25N3O7S/c1-13-20(14(2)31-23-13)32(28,29)24-10-4-5-17(11-24)21(27)30-12-19(26)16-6-8-18(9-7-16)22-15(3)25/h6-9,17H,4-5,10-12H2,1-3H3,(H,22,25)
InChIKeyIHWGGLXCMXTZNO-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.08
Rot. Bonds7

About [2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

[2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 55463086) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
PubChem CID55463086
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1
InChIInChI=1S/C21H25N3O7S/c1-13-20(14(2)31-23-13)32(28,29)24-10-4-5-17(11-24)21(27)30-12-19(26)16-6-8-18(9-7-16)22-15(3)25/h6-9,17H,4-5,10-12H2,1-3H3,(H,22,25)
InChIKeyIHWGGLXCMXTZNO-UHFFFAOYSA-N
XLogP2.08
TPSA135.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 2812656
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55462849
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55541589
(3-methyl-1,2-oxazol-5-yl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463541
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463330
(3-carbamoylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55634238
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 3756181
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 98945292
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55473732
(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 40640936
3-(1,3-dioxoisoindol-2-yl)propyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463024
(3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463331

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (CID 55463086) is [2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is CC(=O)Nc1ccc(C(=O)COC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is IHWGGLXCMXTZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-13-20(14(2)31-23-13)32(28,29)24-10-4-5-17(11-24)21(27)30-12-19(26)16-6-8-18(9-7-16)22-15(3)25/h6-9,17H,4-5,10-12H2,1-3H3,(H,22,25).
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
[2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 55463086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).