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

C24H28ClN5O6S — CID 166355635

IUPACethyl 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
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4cc5c([nH]c4=O)CCNC5)no3)CC2)cc1.Cl
InChIInChI=1S/C24H27N5O6S.ClH/c1-2-34-24(31)16-3-5-18(6-4-16)36(32,33)29-11-8-15(9-12-29)23-27-21(28-35-23)19-13-17-14-25-10-7-20(17)26-22(19)30;/h3-6,13,15,25H,2,7-12,14H2,1H3,(H,26,30);1H
InChIKeyUZAPZTIQDPYYCY-UHFFFAOYSA-N
MW550.04 g/mol
LogP2.24
Rot. Bonds6

About 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

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 (PubChem CID 166355635) has the molecular formula C24H28ClN5O6S and a molecular weight of 550.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID166355635
Molecular FormulaC24H28ClN5O6S
Molecular Weight550.04 g/mol
Exact Mass549.14
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4cc5c([nH]c4=O)CCNC5)no3)CC2)cc1.Cl
InChIInChI=1S/C24H27N5O6S.ClH/c1-2-34-24(31)16-3-5-18(6-4-16)36(32,33)29-11-8-15(9-12-29)23-27-21(28-35-23)19-13-17-14-25-10-7-20(17)26-22(19)30;/h3-6,13,15,25H,2,7-12,14H2,1H3,(H,26,30);1H
InChIKeyUZAPZTIQDPYYCY-UHFFFAOYSA-N
XLogP2.24
TPSA147.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.04
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
2-methylpropyl 4-[3-(2-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 166355619
3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
CID 166355547
1-[4-[4-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 1453713
ethyl 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429627
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
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
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987752
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 2986760

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4cc5c([nH]c4=O)CCNC5)no3)CC2)cc1.Cl.
What is the InChIKey of 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?
The InChIKey is UZAPZTIQDPYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6S.ClH/c1-2-34-24(31)16-3-5-18(6-4-16)36(32,33)29-11-8-15(9-12-29)23-27-21(28-35-23)19-13-17-14-25-10-7-20(17)26-22(19)30;/h3-6,13,15,25H,2,7-12,14H2,1H3,(H,26,30);1H.
What are the key properties of 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?
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 has a molecular weight of 550.04 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166355635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).