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

C23H22N2O4S — CID 25117748

IUPAC4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIInChI=1S/C23H22N2O4S/c26-21(14-29-18-6-2-1-3-7-18)25-13-5-4-8-20(25)19-15-30-22(24-19)16-9-11-17(12-10-16)23(27)28/h1-3,6-7,9-12,15,20H,4-5,8,13-14H2,(H,27,28)/t20-/m1/s1
InChIKeyPYTGLHXTDRPBMK-HXUWFJFHSA-N
MW422.51 g/mol
LogP4.64
Rot. Bonds6

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

4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 25117748) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID25117748
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIInChI=1S/C23H22N2O4S/c26-21(14-29-18-6-2-1-3-7-18)25-13-5-4-8-20(25)19-15-30-22(24-19)16-9-11-17(12-10-16)23(27)28/h1-3,6-7,9-12,15,20H,4-5,8,13-14H2,(H,27,28)/t20-/m1/s1
InChIKeyPYTGLHXTDRPBMK-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-[4-[4-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 67356960
2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
CID 158248873
2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 158026554
1-[(2R)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689661
2-phenoxy-1-[2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 68686960
1-[(2R)-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68688978
N-ethyl-4-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 68687065
2-phenoxy-1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 68687362
1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68687172
1-[2-[3-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689193
1-[2-(1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenoxyethanone
CID 141173736
1-[(2R)-2-[3-(2,3-dihydro-1H-indol-6-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 69263763

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid (CID 25117748) is 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1.
What is the InChIKey of 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is PYTGLHXTDRPBMK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-21(14-29-18-6-2-1-3-7-18)25-13-5-4-8-20(25)19-15-30-22(24-19)16-9-11-17(12-10-16)23(27)28/h1-3,6-7,9-12,15,20H,4-5,8,13-14H2,(H,27,28)/t20-/m1/s1.
What are the key properties of 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid?
4-[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 4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 25117748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).