ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate

C25H24N4O6S — CID 167992461

IUPACethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4cc5ccccc5[nH]c4=O)no3)CC2)cc1
InChIInChI=1S/C25H24N4O6S/c1-2-34-25(31)17-7-9-19(10-8-17)36(32,33)29-13-11-16(12-14-29)24-27-22(28-35-24)20-15-18-5-3-4-6-21(18)26-23(20)30/h3-10,15-16H,2,11-14H2,1H3,(H,26,30)
InChIKeyUGNXOYLHBGOOCP-UHFFFAOYSA-N
MW508.56 g/mol
LogP3.32
Rot. Bonds6

About ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate

ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 167992461) has the molecular formula C25H24N4O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate
PubChem CID167992461
Molecular FormulaC25H24N4O6S
Molecular Weight508.56 g/mol
Exact Mass508.14
IUPAC Nameethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4cc5ccccc5[nH]c4=O)no3)CC2)cc1
InChIInChI=1S/C25H24N4O6S/c1-2-34-25(31)17-7-9-19(10-8-17)36(32,33)29-13-11-16(12-14-29)24-27-22(28-35-24)20-15-18-5-3-4-6-21(18)26-23(20)30/h3-10,15-16H,2,11-14H2,1H3,(H,26,30)
InChIKeyUGNXOYLHBGOOCP-UHFFFAOYSA-N
XLogP3.32
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

ethyl 4-[4-[3-(2-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 166355635
5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 27543125
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
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 2986760
ethyl 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429627
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
1-[4-[4-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 1453713
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
3-phenyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731349

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate (CID 167992461) is ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4cc5ccccc5[nH]c4=O)no3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is UGNXOYLHBGOOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S/c1-2-34-25(31)17-7-9-19(10-8-17)36(32,33)29-13-11-16(12-14-29)24-27-22(28-35-24)20-15-18-5-3-4-6-21(18)26-23(20)30/h3-10,15-16H,2,11-14H2,1H3,(H,26,30).
What are the key properties of ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 508.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 167992461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).