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

C21H16F3N5O2S — CID 86296588

IUPAC6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide
SMILESCNCc1cc(Oc2ccc3nc(C(=O)Nc4cccc(C(F)(F)F)c4)sc3c2)ncn1
InChIInChI=1S/C21H16F3N5O2S/c1-25-10-14-8-18(27-11-26-14)31-15-5-6-16-17(9-15)32-20(29-16)19(30)28-13-4-2-3-12(7-13)21(22,23)24/h2-9,11,25H,10H2,1H3,(H,28,30)
InChIKeyWQOVNMXGMVWTGM-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.87
Rot. Bonds6

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

6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 86296588) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is 6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide
PubChem CID86296588
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide
SMILESCNCc1cc(Oc2ccc3nc(C(=O)Nc4cccc(C(F)(F)F)c4)sc3c2)ncn1
InChIInChI=1S/C21H16F3N5O2S/c1-25-10-14-8-18(27-11-26-14)31-15-5-6-16-17(9-15)32-20(29-16)19(30)28-13-4-2-3-12(7-13)21(22,23)24/h2-9,11,25H,10H2,1H3,(H,28,30)
InChIKeyWQOVNMXGMVWTGM-UHFFFAOYSA-N
XLogP4.87
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394221
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
5-[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394305
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 46224242
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394627
2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 123876536
5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394317
2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 16616389
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 23653451
N-(2-propyl-1,3-benzothiazol-6-yl)-3-(trifluoromethyl)benzamide
CID 30152590
5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394774
5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 147359804

Frequently Asked Questions

What is the IUPAC name of 6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide (CID 86296588) is 6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide is CNCc1cc(Oc2ccc3nc(C(=O)Nc4cccc(C(F)(F)F)c4)sc3c2)ncn1.
What is the InChIKey of 6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is WQOVNMXGMVWTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c1-25-10-14-8-18(27-11-26-14)31-15-5-6-16-17(9-15)32-20(29-16)19(30)28-13-4-2-3-12(7-13)21(22,23)24/h2-9,11,25H,10H2,1H3,(H,28,30).
What are the key properties of 6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide?
6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 86296588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).