[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C21H26N2O4S — CID 46611968

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OCC(=O)N3CC(C)CC(C)C3)cc2)cs1
InChIInChI=1S/C21H26N2O4S/c1-14-8-15(2)10-23(9-14)20(24)12-27-21(25)17-4-6-19(7-5-17)26-11-18-13-28-16(3)22-18/h4-7,13-15H,8-12H2,1-3H3
InChIKeyJZNOLKFTADMCMX-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.69
Rot. Bonds6

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 46611968) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID46611968
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OCC(=O)N3CC(C)CC(C)C3)cc2)cs1
InChIInChI=1S/C21H26N2O4S/c1-14-8-15(2)10-23(9-14)20(24)12-27-21(25)17-4-6-19(7-5-17)26-11-18-13-28-16(3)22-18/h4-7,13-15H,8-12H2,1-3H3
InChIKeyJZNOLKFTADMCMX-UHFFFAOYSA-N
XLogP3.69
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703
(4-methylpiperidin-1-yl)-[1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperidin-4-yl]methanone
CID 55949056
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607034
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23739221
1-[4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 29202246
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601982
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601978
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 9225627
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2430465
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46608843
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46545343

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 46611968) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1nc(COc2ccc(C(=O)OCC(=O)N3CC(C)CC(C)C3)cc2)cs1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is JZNOLKFTADMCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-14-8-15(2)10-23(9-14)20(24)12-27-21(25)17-4-6-19(7-5-17)26-11-18-13-28-16(3)22-18/h4-7,13-15H,8-12H2,1-3H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 402.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 46611968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).