methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate

C25H26N2O4S — CID 25118114

IUPACmethyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)sc2C)c1
InChIInChI=1S/C25H26N2O4S/c1-17-23(18-9-8-10-19(15-18)25(29)30-2)26-24(32-17)21-13-6-7-14-27(21)22(28)16-31-20-11-4-3-5-12-20/h3-5,8-12,15,21H,6-7,13-14,16H2,1-2H3/t21-/m1/s1
InChIKeyCONDXDOYLWVMQI-OAQYLSRUSA-N
MW450.56 g/mol
LogP5.04
Rot. Bonds6

About methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate

methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate (PubChem CID 25118114) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
PubChem CID25118114
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Namemethyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)sc2C)c1
InChIInChI=1S/C25H26N2O4S/c1-17-23(18-9-8-10-19(15-18)25(29)30-2)26-24(32-17)21-13-6-7-14-27(21)22(28)16-31-20-11-4-3-5-12-20/h3-5,8-12,15,21H,6-7,13-14,16H2,1-2H3/t21-/m1/s1
InChIKeyCONDXDOYLWVMQI-OAQYLSRUSA-N
XLogP5.04
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate with MolForge

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Related Compounds

[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 122184039
[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
CID 10386867
4-[(2,4-Dimethyl(1,3-thiazol-5-yl))carbonyl]-3-hydroxy-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-3-pyrrolin-2-one
CID 661230
[2-[2-(4-Fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 10113123
(E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 10321494
4-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzamide
CID 25117746
3-{4-[(R)-1-(2-phenoxy-acetyl)-piperidin-2-yl]-thiazol-2-yl}-benzoic acid
CID 25117747
4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
CID 25117748
4-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 25117751
sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
CID 25117752
3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 25117753
3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 25118115

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate (CID 25118114) is methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate is COC(=O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)sc2C)c1.
What is the InChIKey of methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate?
The InChIKey is CONDXDOYLWVMQI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-17-23(18-9-8-10-19(15-18)25(29)30-2)26-24(32-17)21-13-6-7-14-27(21)22(28)16-31-20-11-4-3-5-12-20/h3-5,8-12,15,21H,6-7,13-14,16H2,1-2H3/t21-/m1/s1.
What are the key properties of methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate?
methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate has a molecular weight of 450.56 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 25118114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).