ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate

C22H28N4O6S — CID 53204897

IUPACethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)ccc2C)CC1
InChIInChI=1S/C22H28N4O6S/c1-3-31-22(28)16-8-12-26(13-9-16)33(29,30)18-14-17(7-6-15(18)2)19-23-20(32-24-19)21(27)25-10-4-5-11-25/h6-7,14,16H,3-5,8-13H2,1-2H3
InChIKeyKQZOJIXIAXYYIB-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.24
Rot. Bonds6

About ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 53204897) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID53204897
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Nameethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)ccc2C)CC1
InChIInChI=1S/C22H28N4O6S/c1-3-31-22(28)16-8-12-26(13-9-16)33(29,30)18-14-17(7-6-15(18)2)19-23-20(32-24-19)21(27)25-10-4-5-11-25/h6-7,14,16H,3-5,8-13H2,1-2H3
InChIKeyKQZOJIXIAXYYIB-UHFFFAOYSA-N
XLogP2.24
TPSA122.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

[3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-piperidin-1-ylmethanone
CID 53205049
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 53205144
N-(2-ethoxyphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53204945
[3-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]-morpholin-4-ylmethanone
CID 50823388
azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone
CID 95116351
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 53205187
N-(2,6-dimethylphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53204995
N-(3-chloro-4-methylphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205011
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 53205155
ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 35291596
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide
CID 53205174
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 53204897) is ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)ccc2C)CC1.
What is the InChIKey of ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is KQZOJIXIAXYYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-3-31-22(28)16-8-12-26(13-9-16)33(29,30)18-14-17(7-6-15(18)2)19-23-20(32-24-19)21(27)25-10-4-5-11-25/h6-7,14,16H,3-5,8-13H2,1-2H3.
What are the key properties of ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 53204897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).