N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

C21H16F3N5O3S — CID 42647243

IUPACN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(C(F)(F)F)c3)n2)s1
InChIInChI=1S/C21H16F3N5O3S/c1-11(30)16-7-6-15(33-16)10-29-25-9-17(28-29)27-20(31)18-19(32-12(2)26-18)13-4-3-5-14(8-13)21(22,23)24/h3-9H,10H2,1-2H3,(H,27,28,31)
InChIKeyLFLITJYXNIQDIY-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.83
Rot. Bonds6

About N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 42647243) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID42647243
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC NameN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(C(F)(F)F)c3)n2)s1
InChIInChI=1S/C21H16F3N5O3S/c1-11(30)16-7-6-15(33-16)10-29-25-9-17(28-29)27-20(31)18-19(32-12(2)26-18)13-4-3-5-14(8-13)21(22,23)24/h3-9H,10H2,1-2H3,(H,27,28,31)
InChIKeyLFLITJYXNIQDIY-UHFFFAOYSA-N
XLogP4.83
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 42647243) is N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is CC(=O)c1ccc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(C(F)(F)F)c3)n2)s1.
What is the InChIKey of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is LFLITJYXNIQDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-11(30)16-7-6-15(33-16)10-29-25-9-17(28-29)27-20(31)18-19(32-12(2)26-18)13-4-3-5-14(8-13)21(22,23)24/h3-9H,10H2,1-2H3,(H,27,28,31).
What are the key properties of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 475.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42647243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).