[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate

C24H27N3O5S — CID 55320367

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OCc1nc(-c2ccccc2C)no1
InChIInChI=1S/C24H27N3O5S/c1-16-8-4-5-10-20(16)23-25-22(32-26-23)15-31-24(28)21-14-19(12-11-17(21)2)33(29,30)27-13-7-6-9-18(27)3/h4-5,8,10-12,14,18H,6-7,9,13,15H2,1-3H3
InChIKeyZPDODBZFPZSTMQ-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.27
Rot. Bonds6

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

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55320367) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55320367
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OCc1nc(-c2ccccc2C)no1
InChIInChI=1S/C24H27N3O5S/c1-16-8-4-5-10-20(16)23-25-22(32-26-23)15-31-24(28)21-14-19(12-11-17(21)2)33(29,30)27-13-7-6-9-18(27)3/h4-5,8,10-12,14,18H,6-7,9,13,15H2,1-3H3
InChIKeyZPDODBZFPZSTMQ-UHFFFAOYSA-N
XLogP4.27
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 97070813
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(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 9061168
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
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2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 47729092
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CID 16528770
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46791973
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42983453
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405439
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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 55320367) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OCc1nc(-c2ccccc2C)no1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is ZPDODBZFPZSTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-16-8-4-5-10-20(16)23-25-22(32-26-23)15-31-24(28)21-14-19(12-11-17(21)2)33(29,30)27-13-7-6-9-18(27)3/h4-5,8,10-12,14,18H,6-7,9,13,15H2,1-3H3.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 469.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55320367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).