N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide

C21H15F3N4O3S — CID 22040865

IUPACN-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(OC(F)(F)F)cc4)nc3c2)ccn1
InChIInChI=1S/C21H15F3N4O3S/c1-25-19(29)17-11-15(8-9-26-17)30-14-6-7-18-16(10-14)28-20(32-18)27-12-2-4-13(5-3-12)31-21(22,23)24/h2-11H,1H3,(H,25,29)(H,27,28)
InChIKeyIVYBKMZAFJOZDR-UHFFFAOYSA-N
MW460.44 g/mol
LogP5.49
Rot. Bonds6

About N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide

N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide (PubChem CID 22040865) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
PubChem CID22040865
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC NameN-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(OC(F)(F)F)cc4)nc3c2)ccn1
InChIInChI=1S/C21H15F3N4O3S/c1-25-19(29)17-11-15(8-9-26-17)30-14-6-7-18-16(10-14)28-20(32-18)27-12-2-4-13(5-3-12)31-21(22,23)24/h2-11H,1H3,(H,25,29)(H,27,28)
InChIKeyIVYBKMZAFJOZDR-UHFFFAOYSA-N
XLogP5.49
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide (CID 22040865) is N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(OC(F)(F)F)cc4)nc3c2)ccn1.
What is the InChIKey of N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide?
The InChIKey is IVYBKMZAFJOZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c1-25-19(29)17-11-15(8-9-26-17)30-14-6-7-18-16(10-14)28-20(32-18)27-12-2-4-13(5-3-12)31-21(22,23)24/h2-11H,1H3,(H,25,29)(H,27,28).
What are the key properties of N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide?
N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide has a molecular weight of 460.44 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[4-(trifluoromethoxy)anilino]-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 22040865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).