[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate

C22H23N3O5S — CID 42983453

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)C3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C22H23N3O5S/c1-16-10-12-17(13-11-16)21-23-20(30-24-21)15-29-22(26)19-9-5-6-14-25(19)31(27,28)18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3
InChIKeyPBGIUIXYHZWFLM-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.33
Rot. Bonds6

About [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate (PubChem CID 42983453) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
PubChem CID42983453
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)C3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C22H23N3O5S/c1-16-10-12-17(13-11-16)21-23-20(30-24-21)15-29-22(26)19-9-5-6-14-25(19)31(27,28)18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3
InChIKeyPBGIUIXYHZWFLM-UHFFFAOYSA-N
XLogP3.33
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55936430
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602569
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517331
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 27278317
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 27381247
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38142418
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(2R)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41066099
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42989680
(2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43026030

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate (CID 42983453) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate is Cc1ccc(-c2noc(COC(=O)C3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The InChIKey is PBGIUIXYHZWFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-16-10-12-17(13-11-16)21-23-20(30-24-21)15-29-22(26)19-9-5-6-14-25(19)31(27,28)18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 42983453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).