4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid

C21H18F3N5O5S — CID 67528560

IUPAC4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(OC(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O5S/c22-21(23,24)34-16-10-12(18(31)32)2-3-14(16)27-17(30)15-11-35-20(28-15)29-8-4-13(5-9-29)33-19-25-6-1-7-26-19/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,27,30)(H,31,32)
InChIKeyJKINKFPWWUMZDD-UHFFFAOYSA-N
MW509.47 g/mol
LogP3.83
Rot. Bonds7

About 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid

4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid (PubChem CID 67528560) has the molecular formula C21H18F3N5O5S and a molecular weight of 509.47 g/mol. Its IUPAC name is 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid
PubChem CID67528560
Molecular FormulaC21H18F3N5O5S
Molecular Weight509.47 g/mol
Exact Mass509.10
IUPAC Name4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(OC(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O5S/c22-21(23,24)34-16-10-12(18(31)32)2-3-14(16)27-17(30)15-11-35-20(28-15)29-8-4-13(5-9-29)33-19-25-6-1-7-26-19/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,27,30)(H,31,32)
InChIKeyJKINKFPWWUMZDD-UHFFFAOYSA-N
XLogP3.83
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid with MolForge

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Related Compounds

4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid
CID 162557215
N-[2-methoxy-4-(methylsulfonylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 70955212
N-[4-ethyl-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 70955440
N-[4-[(2S)-2-ethylpyrrolidin-1-yl]-2-(propylcarbamoyl)phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 70955403
methyl 5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate
CID 70955190
2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 70869937
N-[2-(2-methoxyethylcarbamoyl)-4-[(2S)-2-(methoxymethyl)morpholin-4-yl]phenyl]-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 70956744
4-methyl-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole
CID 70955018
methyl 2-(4-pyridin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 70845805
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
CID 59332171
2-(azetidin-1-yl)-N-phenyl-1,3-thiazole-4-carboxamide
CID 151079036
2,2,2-trifluoro-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 90558807

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid (CID 67528560) is 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid is O=C(O)c1ccc(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is JKINKFPWWUMZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O5S/c22-21(23,24)34-16-10-12(18(31)32)2-3-14(16)27-17(30)15-11-35-20(28-15)29-8-4-13(5-9-29)33-19-25-6-1-7-26-19/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,27,30)(H,31,32).
What are the key properties of 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?
4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 509.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 67528560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).