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

C18H22N2O5S — CID 22583126

IUPACethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(-c3coc(C)n3)cc2)C1
InChIInChI=1S/C18H22N2O5S/c1-3-24-18(21)15-5-4-10-20(11-15)26(22,23)16-8-6-14(7-9-16)17-12-25-13(2)19-17/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyZJAYDNMZVXXMBQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.61
Rot. Bonds5

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

ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 22583126) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID22583126
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nameethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(-c3coc(C)n3)cc2)C1
InChIInChI=1S/C18H22N2O5S/c1-3-24-18(21)15-5-4-10-20(11-15)26(22,23)16-8-6-14(7-9-16)17-12-25-13(2)19-17/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyZJAYDNMZVXXMBQ-UHFFFAOYSA-N
XLogP2.61
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 98207041
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CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
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CID 2198274
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CID 1345678
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CID 1174585
ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 27299704
1-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974771
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidine-3-carboxylate
CID 6930883
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CID 1167102

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate (CID 22583126) is ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(-c3coc(C)n3)cc2)C1.
What is the InChIKey of ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is ZJAYDNMZVXXMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-3-24-18(21)15-5-4-10-20(11-15)26(22,23)16-8-6-14(7-9-16)17-12-25-13(2)19-17/h6-9,12,15H,3-5,10-11H2,1-2H3.
What are the key properties of ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 22583126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).