6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide

C19H11F4N5O2S — CID 24762705

IUPAC6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide
SMILESNc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)nsc3c2)n1
InChIInChI=1S/C19H11F4N5O2S/c20-13-4-1-9(7-12(13)19(21,22)23)26-17(29)16-11-3-2-10(8-14(11)31-28-16)30-15-5-6-25-18(24)27-15/h1-8H,(H,26,29)(H2,24,25,27)
InChIKeyHBLPYFFZKOYHSA-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.87
Rot. Bonds4

About 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide

6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 24762705) has the molecular formula C19H11F4N5O2S and a molecular weight of 449.39 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound Name6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide
PubChem CID24762705
Molecular FormulaC19H11F4N5O2S
Molecular Weight449.39 g/mol
Exact Mass449.06
IUPAC Name6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide
SMILESNc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)nsc3c2)n1
InChIInChI=1S/C19H11F4N5O2S/c20-13-4-1-9(7-12(13)19(21,22)23)26-17(29)16-11-3-2-10(8-14(11)31-28-16)30-15-5-6-25-18(24)27-15/h1-8H,(H,26,29)(H2,24,25,27)
InChIKeyHBLPYFFZKOYHSA-UHFFFAOYSA-N
XLogP4.87
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide (CID 24762705) is 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide is Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)nsc3c2)n1.
What is the InChIKey of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is HBLPYFFZKOYHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N5O2S/c20-13-4-1-9(7-12(13)19(21,22)23)26-17(29)16-11-3-2-10(8-14(11)31-28-16)30-15-5-6-25-18(24)27-15/h1-8H,(H,26,29)(H2,24,25,27).
What are the key properties of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide?
6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 449.39 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 24762705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).