2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid

C20H17F2N5O4S — CID 67527661

IUPAC2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(F)c(C(=O)O)cc1F)c1csc(N2CCC(Oc3ncccn3)CC2)n1
InChIInChI=1S/C20H17F2N5O4S/c21-13-9-15(14(22)8-12(13)18(29)30)25-17(28)16-10-32-20(26-16)27-6-2-11(3-7-27)31-19-23-4-1-5-24-19/h1,4-5,8-11H,2-3,6-7H2,(H,25,28)(H,29,30)
InChIKeyXNACFLANQZNZAD-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.21
Rot. Bonds6

About 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid

2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid (PubChem CID 67527661) has the molecular formula C20H17F2N5O4S and a molecular weight of 461.45 g/mol. Its IUPAC name is 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
PubChem CID67527661
Molecular FormulaC20H17F2N5O4S
Molecular Weight461.45 g/mol
Exact Mass461.10
IUPAC Name2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(F)c(C(=O)O)cc1F)c1csc(N2CCC(Oc3ncccn3)CC2)n1
InChIInChI=1S/C20H17F2N5O4S/c21-13-9-15(14(22)8-12(13)18(29)30)25-17(28)16-10-32-20(26-16)27-6-2-11(3-7-27)31-19-23-4-1-5-24-19/h1,4-5,8-11H,2-3,6-7H2,(H,25,28)(H,29,30)
InChIKeyXNACFLANQZNZAD-UHFFFAOYSA-N
XLogP3.21
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid (CID 67527661) is 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid is O=C(Nc1cc(F)c(C(=O)O)cc1F)c1csc(N2CCC(Oc3ncccn3)CC2)n1.
What is the InChIKey of 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The InChIKey is XNACFLANQZNZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O4S/c21-13-9-15(14(22)8-12(13)18(29)30)25-17(28)16-10-32-20(26-16)27-6-2-11(3-7-27)31-19-23-4-1-5-24-19/h1,4-5,8-11H,2-3,6-7H2,(H,25,28)(H,29,30).
What are the key properties of 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid has a molecular weight of 461.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 67527661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).