N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide

C23H19F3N4O2S — CID 141454262

IUPACN-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
SMILESCc1ccc(CNC(=O)Cc2csc3nc(=O)c(Cc4ccc(C(F)(F)F)cc4)nn23)cc1
InChIInChI=1S/C23H19F3N4O2S/c1-14-2-4-16(5-3-14)12-27-20(31)11-18-13-33-22-28-21(32)19(29-30(18)22)10-15-6-8-17(9-7-15)23(24,25)26/h2-9,13H,10-12H2,1H3,(H,27,31)
InChIKeyIWSMHZIQVWGHEV-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.93
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide

N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide (PubChem CID 141454262) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
PubChem CID141454262
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC NameN-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
SMILESCc1ccc(CNC(=O)Cc2csc3nc(=O)c(Cc4ccc(C(F)(F)F)cc4)nn23)cc1
InChIInChI=1S/C23H19F3N4O2S/c1-14-2-4-16(5-3-14)12-27-20(31)11-18-13-33-22-28-21(32)19(29-30(18)22)10-15-6-8-17(9-7-15)23(24,25)26/h2-9,13H,10-12H2,1H3,(H,27,31)
InChIKeyIWSMHZIQVWGHEV-UHFFFAOYSA-N
XLogP3.93
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide (CID 141454262) is N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide is Cc1ccc(CNC(=O)Cc2csc3nc(=O)c(Cc4ccc(C(F)(F)F)cc4)nn23)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide?
The InChIKey is IWSMHZIQVWGHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-14-2-4-16(5-3-14)12-27-20(31)11-18-13-33-22-28-21(32)19(29-30(18)22)10-15-6-8-17(9-7-15)23(24,25)26/h2-9,13H,10-12H2,1H3,(H,27,31).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide?
N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide has a molecular weight of 472.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide is sourced from PubChem (CID 141454262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).