[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate

C23H29N3O7S — CID 55403926

IUPAC[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)CC1
InChIInChI=1S/C23H29N3O7S/c1-3-34(30,31)26-12-10-17(11-13-26)23(29)33-16-21(27)25(2)20-9-5-4-8-19(20)22(28)24-15-18-7-6-14-32-18/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,24,28)
InChIKeyNXEQUXMDRPGLIB-UHFFFAOYSA-N
MW491.57 g/mol
LogP1.78
Rot. Bonds9

About [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate

[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate (PubChem CID 55403926) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
PubChem CID55403926
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Name[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)CC1
InChIInChI=1S/C23H29N3O7S/c1-3-34(30,31)26-12-10-17(11-13-26)23(29)33-16-21(27)25(2)20-9-5-4-8-19(20)22(28)24-15-18-7-6-14-32-18/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,24,28)
InChIKeyNXEQUXMDRPGLIB-UHFFFAOYSA-N
XLogP1.78
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55473420
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] furan-3-carboxylate
CID 18154760
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-hydroxybenzoate
CID 55397483
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 34795367
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 55399444
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 55402571
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 55401207
2-[[2-(4-acetylphenoxy)acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide
CID 34090050
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18283226
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 55403829
ethyl 1-[2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8773092
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-prop-2-enoxybenzoate
CID 55570843

Frequently Asked Questions

What is the IUPAC name of [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate (CID 55403926) is [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate is CCS(=O)(=O)N1CCC(C(=O)OCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)CC1.
What is the InChIKey of [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The InChIKey is NXEQUXMDRPGLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-3-34(30,31)26-12-10-17(11-13-26)23(29)33-16-21(27)25(2)20-9-5-4-8-19(20)22(28)24-15-18-7-6-14-32-18/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,24,28).
What are the key properties of [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55403926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).