methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate

C24H28N4O6S — CID 166355610

IUPACmethyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccc(C(C)(C)C)[nH]c3=O)no2)CC1
InChIInChI=1S/C24H28N4O6S/c1-24(2,3)19-10-9-17(21(29)25-19)20-26-22(34-27-20)15-11-13-28(14-12-15)35(31,32)18-8-6-5-7-16(18)23(30)33-4/h5-10,15H,11-14H2,1-4H3,(H,25,29)
InChIKeyIYGRCSMSWPOKFA-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.08
Rot. Bonds5

About methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 166355610) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate
PubChem CID166355610
Molecular FormulaC24H28N4O6S
Molecular Weight500.58 g/mol
Exact Mass500.17
IUPAC Namemethyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccc(C(C)(C)C)[nH]c3=O)no2)CC1
InChIInChI=1S/C24H28N4O6S/c1-24(2,3)19-10-9-17(21(29)25-19)20-26-22(34-27-20)15-11-13-28(14-12-15)35(31,32)18-8-6-5-7-16(18)23(30)33-4/h5-10,15H,11-14H2,1-4H3,(H,25,29)
InChIKeyIYGRCSMSWPOKFA-UHFFFAOYSA-N
XLogP3.08
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate
CID 167992461
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 2986760
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 27543125
methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate
CID 53130831
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484
3-(2-methylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99130325

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate (CID 166355610) is methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccc(C(C)(C)C)[nH]c3=O)no2)CC1.
What is the InChIKey of methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is IYGRCSMSWPOKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-24(2,3)19-10-9-17(21(29)25-19)20-26-22(34-27-20)15-11-13-28(14-12-15)35(31,32)18-8-6-5-7-16(18)23(30)33-4/h5-10,15H,11-14H2,1-4H3,(H,25,29).
What are the key properties of methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 500.58 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(6-tert-butyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 166355610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).