ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate

C18H21N3O6S — CID 22579326

IUPACethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nc(CS(=O)(=O)c3ccccc3)no2)CC1
InChIInChI=1S/C18H21N3O6S/c1-2-26-18(23)13-8-10-21(11-9-13)17(22)16-19-15(20-27-16)12-28(24,25)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyLBPSBXSHOAKFEU-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.46
Rot. Bonds6

About ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 22579326) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate
PubChem CID22579326
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Nameethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nc(CS(=O)(=O)c3ccccc3)no2)CC1
InChIInChI=1S/C18H21N3O6S/c1-2-26-18(23)13-8-10-21(11-9-13)17(22)16-19-15(20-27-16)12-28(24,25)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyLBPSBXSHOAKFEU-UHFFFAOYSA-N
XLogP1.46
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone
CID 22579327
ethyl 1-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperidine-4-carboxylate
CID 23761964
ethyl 1-(6-bromopyridine-2-carbonyl)piperidine-4-carboxylate
CID 103874990
ethyl 1-[5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-4-carboxylate
CID 19486388
ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 53204897
ethyl 1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 4808931
ethyl 1-[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30142685
ethyl 1-[2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 43888842
ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418
ethyl 1-(6-methoxypyridine-2-carbonyl)piperidine-4-carboxylate
CID 84580551
ethyl 1-[2-[N-(dimethylsulfamoyl)anilino]acetyl]piperidine-4-carboxylate
CID 6456631

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate (CID 22579326) is ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2nc(CS(=O)(=O)c3ccccc3)no2)CC1.
What is the InChIKey of ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is LBPSBXSHOAKFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-2-26-18(23)13-8-10-21(11-9-13)17(22)16-19-15(20-27-16)12-28(24,25)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3.
What are the key properties of ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 22579326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).