methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate

C22H23N3O6S — CID 53130831

IUPACmethyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2noc(-c3cccc(OC)c3)n2)CC1
InChIInChI=1S/C22H23N3O6S/c1-29-17-7-5-6-16(14-17)21-23-20(24-31-21)15-10-12-25(13-11-15)32(27,28)19-9-4-3-8-18(19)22(26)30-2/h3-9,14-15H,10-13H2,1-2H3
InChIKeySZRDXZHZPJCCDT-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.10
Rot. Bonds6

About methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 53130831) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate
PubChem CID53130831
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Namemethyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2noc(-c3cccc(OC)c3)n2)CC1
InChIInChI=1S/C22H23N3O6S/c1-29-17-7-5-6-16(14-17)21-23-20(24-31-21)15-10-12-25(13-11-15)32(27,28)19-9-4-3-8-18(19)22(26)30-2/h3-9,14-15H,10-13H2,1-2H3
InChIKeySZRDXZHZPJCCDT-UHFFFAOYSA-N
XLogP3.10
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130800
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130823
5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130806
3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130827
5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130809
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 119102477
3-[(3S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 129417378
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130631
2-(3-methoxyphenyl)-1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121815
5-phenyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835869
(2,4-dimethylphenyl)-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 53121824
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 47091704

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate (CID 53130831) is methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2noc(-c3cccc(OC)c3)n2)CC1.
What is the InChIKey of methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is SZRDXZHZPJCCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-29-17-7-5-6-16(14-17)21-23-20(24-31-21)15-10-12-25(13-11-15)32(27,28)19-9-4-3-8-18(19)22(26)30-2/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 457.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 53130831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).