1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate

C22H28N2O5S — CID 55392861

IUPAC1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate
SMILESCOc1cccc(-c2nc(COC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cs2)c1
InChIInChI=1S/C22H28N2O5S/c1-22(2,3)29-21(26)24-10-8-15(9-11-24)20(25)28-13-17-14-30-19(23-17)16-6-5-7-18(12-16)27-4/h5-7,12,14-15H,8-11,13H2,1-4H3
InChIKeyCWWSZJGLEWERHH-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.51
Rot. Bonds5

About 1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate (PubChem CID 55392861) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate
PubChem CID55392861
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate
SMILESCOc1cccc(-c2nc(COC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cs2)c1
InChIInChI=1S/C22H28N2O5S/c1-22(2,3)29-21(26)24-10-8-15(9-11-24)20(25)28-13-17-14-30-19(23-17)16-6-5-7-18(12-16)27-4/h5-7,12,14-15H,8-11,13H2,1-4H3
InChIKeyCWWSZJGLEWERHH-UHFFFAOYSA-N
XLogP4.51
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl cyclopropanecarboxylate
CID 71904980
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98419656
1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate
CID 55444505
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42989680
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907156
1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate
CID 8924701
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322934
tert-butyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 31121816
[1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-phenylmethanone
CID 51326235
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
CID 7789627
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7776653
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7838007

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate (CID 55392861) is 1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate is COc1cccc(-c2nc(COC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cs2)c1.
What is the InChIKey of 1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate?
The InChIKey is CWWSZJGLEWERHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-22(2,3)29-21(26)24-10-8-15(9-11-24)20(25)28-13-17-14-30-19(23-17)16-6-5-7-18(12-16)27-4/h5-7,12,14-15H,8-11,13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate has a molecular weight of 432.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 55392861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).