methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate

C24H24N2O4S — CID 25123086

IUPACmethyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIInChI=1S/C24H24N2O4S/c1-29-24(28)18-12-10-17(11-13-18)23-25-20(16-31-23)21-9-5-6-14-26(21)22(27)15-30-19-7-3-2-4-8-19/h2-4,7-8,10-13,16,21H,5-6,9,14-15H2,1H3/t21-/m1/s1
InChIKeyJFHRCRKMXOLHDK-OAQYLSRUSA-N
MW436.53 g/mol
LogP4.73
Rot. Bonds6

About methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate

methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate (PubChem CID 25123086) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate
PubChem CID25123086
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Namemethyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIInChI=1S/C24H24N2O4S/c1-29-24(28)18-12-10-17(11-13-18)23-25-20(16-31-23)21-9-5-6-14-26(21)22(27)15-30-19-7-3-2-4-8-19/h2-4,7-8,10-13,16,21H,5-6,9,14-15H2,1H3/t21-/m1/s1
InChIKeyJFHRCRKMXOLHDK-OAQYLSRUSA-N
XLogP4.73
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate (CID 25123086) is methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1.
What is the InChIKey of methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate?
The InChIKey is JFHRCRKMXOLHDK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-29-24(28)18-12-10-17(11-13-18)23-25-20(16-31-23)21-9-5-6-14-26(21)22(27)15-30-19-7-3-2-4-8-19/h2-4,7-8,10-13,16,21H,5-6,9,14-15H2,1H3/t21-/m1/s1.
What are the key properties of methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate?
methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 436.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 25123086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).