2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C23H17F3N8OS — CID 118726290

IUPAC2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cc(CN(c2ncccn2)c2nc3ccccc3s2)nn1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N8OS/c24-23(25,26)15-5-3-6-16(11-15)29-20(35)14-33-12-17(31-32-33)13-34(21-27-9-4-10-28-21)22-30-18-7-1-2-8-19(18)36-22/h1-12H,13-14H2,(H,29,35)
InChIKeyYOEUITGLUZSNJW-UHFFFAOYSA-N
MW510.51 g/mol
LogP4.67
Rot. Bonds7

About 2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 118726290) has the molecular formula C23H17F3N8OS and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID118726290
Molecular FormulaC23H17F3N8OS
Molecular Weight510.51 g/mol
Exact Mass510.12
IUPAC Name2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cc(CN(c2ncccn2)c2nc3ccccc3s2)nn1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N8OS/c24-23(25,26)15-5-3-6-16(11-15)29-20(35)14-33-12-17(31-32-33)13-34(21-27-9-4-10-28-21)22-30-18-7-1-2-8-19(18)36-22/h1-12H,13-14H2,(H,29,35)
InChIKeyYOEUITGLUZSNJW-UHFFFAOYSA-N
XLogP4.67
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 118726290) is 2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cn1cc(CN(c2ncccn2)c2nc3ccccc3s2)nn1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YOEUITGLUZSNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N8OS/c24-23(25,26)15-5-3-6-16(11-15)29-20(35)14-33-12-17(31-32-33)13-34(21-27-9-4-10-28-21)22-30-18-7-1-2-8-19(18)36-22/h1-12H,13-14H2,(H,29,35).
What are the key properties of 2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 510.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 118726290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).