3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid

C23H22N2O4S — CID 25117747

IUPAC3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)c1
InChIInChI=1S/C23H22N2O4S/c26-21(14-29-18-9-2-1-3-10-18)25-12-5-4-11-20(25)19-15-30-22(24-19)16-7-6-8-17(13-16)23(27)28/h1-3,6-10,13,15,20H,4-5,11-12,14H2,(H,27,28)/t20-/m1/s1
InChIKeyLYRSLKXGTGAITP-HXUWFJFHSA-N
MW422.51 g/mol
LogP4.64
Rot. Bonds6

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

3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 25117747) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID25117747
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)c1
InChIInChI=1S/C23H22N2O4S/c26-21(14-29-18-9-2-1-3-10-18)25-12-5-4-11-20(25)19-15-30-22(24-19)16-7-6-8-17(13-16)23(27)28/h1-3,6-10,13,15,20H,4-5,11-12,14H2,(H,27,28)/t20-/m1/s1
InChIKeyLYRSLKXGTGAITP-HXUWFJFHSA-N
XLogP4.64
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-3-[2-[hydroxy-(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]benzamide
CID 49791135
(4-{[[(2-{4-[(Octylamino)carbonyl]phenyl}-1,3-thiazol-4-yl)methyl](3-phenylpropanoyl)amino]methyl}phenoxy)acetic acid
CID 11342691
4-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzamide
CID 25117746
4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
CID 25117748
6-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid
CID 25117749
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
methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
CID 25118114
3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 25118115
2-phenoxy-1-[(2R)-2-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 25121269
1-[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
CID 25121981

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid (CID 25117747) is 3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)c1.
What is the InChIKey of 3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is LYRSLKXGTGAITP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-21(14-29-18-9-2-1-3-10-18)25-12-5-4-11-20(25)19-15-30-22(24-19)16-7-6-8-17(13-16)23(27)28/h1-3,6-10,13,15,20H,4-5,11-12,14H2,(H,27,28)/t20-/m1/s1.
What are the key properties of 3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid?
3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 422.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 25117747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).