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

C21H19F2N5O4S — CID 67527716

IUPACmethyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(F)c(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)cc1F
InChIInChI=1S/C21H19F2N5O4S/c1-31-19(30)13-9-15(23)16(10-14(13)22)26-18(29)17-11-33-21(27-17)28-7-3-12(4-8-28)32-20-24-5-2-6-25-20/h2,5-6,9-12H,3-4,7-8H2,1H3,(H,26,29)
InChIKeyXCBQAPWKXZMRSB-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.30
Rot. Bonds6

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

methyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 67527716) has the molecular formula C21H19F2N5O4S and a molecular weight of 475.48 g/mol. Its IUPAC name is methyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID67527716
Molecular FormulaC21H19F2N5O4S
Molecular Weight475.48 g/mol
Exact Mass475.11
IUPAC Namemethyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(F)c(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)cc1F
InChIInChI=1S/C21H19F2N5O4S/c1-31-19(30)13-9-15(23)16(10-14(13)22)26-18(29)17-11-33-21(27-17)28-7-3-12(4-8-28)32-20-24-5-2-6-25-20/h2,5-6,9-12H,3-4,7-8H2,1H3,(H,26,29)
InChIKeyXCBQAPWKXZMRSB-UHFFFAOYSA-N
XLogP3.30
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate (CID 67527716) is methyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate is COC(=O)c1cc(F)c(NC(=O)c2csc(N3CCC(Oc4ncccn4)CC3)n2)cc1F.
What is the InChIKey of methyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is XCBQAPWKXZMRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O4S/c1-31-19(30)13-9-15(23)16(10-14(13)22)26-18(29)17-11-33-21(27-17)28-7-3-12(4-8-28)32-20-24-5-2-6-25-20/h2,5-6,9-12H,3-4,7-8H2,1H3,(H,26,29).
What are the key properties of methyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate?
methyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 475.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-difluoro-4-[[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 67527716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).