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

C22H28N2O7S — CID 45352012

IUPAC[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOc1ccc(C(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIInChI=1S/C22H28N2O7S/c1-5-29-19-8-6-17(7-9-19)20(25)15(3)30-22(26)18-10-12-24(13-11-18)32(27,28)21-14(2)23-31-16(21)4/h6-9,15,18H,5,10-13H2,1-4H3
InChIKeyQKBQZLIEYSJJHJ-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.91
Rot. Bonds8

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

[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 45352012) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID45352012
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOc1ccc(C(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIInChI=1S/C22H28N2O7S/c1-5-29-19-8-6-17(7-9-19)20(25)15(3)30-22(26)18-10-12-24(13-11-18)32(27,28)21-14(2)23-31-16(21)4/h6-9,15,18H,5,10-13H2,1-4H3
InChIKeyQKBQZLIEYSJJHJ-UHFFFAOYSA-N
XLogP2.91
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 98945292
(4-fluorophenyl) 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 18288018
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 51307617
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
(2R)-N-[(4-butoxyphenyl)methyl]-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]propanamide
CID 95088645
3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 43056507
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 27539426
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463538
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46624519
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-propoxyphenyl)piperidine-4-carboxamide
CID 55415209
(5-methyl-2-oxooxolan-3-yl) 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 55427377
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[1-(2-methylphenyl)ethyl]piperidine-4-carboxamide
CID 17481326

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate (CID 45352012) is [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate is CCOc1ccc(C(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is QKBQZLIEYSJJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-5-29-19-8-6-17(7-9-19)20(25)15(3)30-22(26)18-10-12-24(13-11-18)32(27,28)21-14(2)23-31-16(21)4/h6-9,15,18H,5,10-13H2,1-4H3.
What are the key properties of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 45352012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).