(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate

C21H22N4O5S — CID 55486899

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCc1nc(-c2cccnc2)no1
InChIInChI=1S/C21H22N4O5S/c26-20(29-15-19-23-21(24-30-19)17-5-4-10-22-14-17)13-16-6-8-18(9-7-16)31(27,28)25-11-2-1-3-12-25/h4-10,14H,1-3,11-13,15H2
InChIKeyLLAVJAFHUMRRNK-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.59
Rot. Bonds7

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate (PubChem CID 55486899) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
PubChem CID55486899
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCc1nc(-c2cccnc2)no1
InChIInChI=1S/C21H22N4O5S/c26-20(29-15-19-23-21(24-30-19)17-5-4-10-22-14-17)13-16-6-8-18(9-7-16)31(27,28)25-11-2-1-3-12-25/h4-10,14H,1-3,11-13,15H2
InChIKeyLLAVJAFHUMRRNK-UHFFFAOYSA-N
XLogP2.59
TPSA115.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641277
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55488125
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55487816
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602569
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623124
1-piperidin-1-yl-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methoxy]ethanone
CID 75538435
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 55477935
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-chlorophenyl)propanoate
CID 71900087
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-5-sulfamoylbenzoate
CID 55492427
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 55623227

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate (CID 55486899) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate is O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCc1nc(-c2cccnc2)no1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The InChIKey is LLAVJAFHUMRRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c26-20(29-15-19-23-21(24-30-19)17-5-4-10-22-14-17)13-16-6-8-18(9-7-16)31(27,28)25-11-2-1-3-12-25/h4-10,14H,1-3,11-13,15H2.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate has a molecular weight of 442.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate is sourced from PubChem (CID 55486899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).