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

C20H15F3N6O3S — CID 42644154

IUPACN-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1csc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C20H15F3N6O3S/c1-10(30)14-9-33-16(26-14)8-29-24-7-15(28-29)27-19(31)17-18(32-11(2)25-17)12-4-3-5-13(6-12)20(21,22)23/h3-7,9H,8H2,1-2H3,(H,27,28,31)
InChIKeyMNQNOEICXXFJDU-UHFFFAOYSA-N
MW476.44 g/mol
LogP4.22
Rot. Bonds6

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

N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 42644154) has the molecular formula C20H15F3N6O3S and a molecular weight of 476.44 g/mol. Its IUPAC name is N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID42644154
Molecular FormulaC20H15F3N6O3S
Molecular Weight476.44 g/mol
Exact Mass476.09
IUPAC NameN-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1csc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C20H15F3N6O3S/c1-10(30)14-9-33-16(26-14)8-29-24-7-15(28-29)27-19(31)17-18(32-11(2)25-17)12-4-3-5-13(6-12)20(21,22)23/h3-7,9H,8H2,1-2H3,(H,27,28,31)
InChIKeyMNQNOEICXXFJDU-UHFFFAOYSA-N
XLogP4.22
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 42644154) is N-[2-[(4-acetyl-1,3-thiazol-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-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is CC(=O)c1csc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(C(F)(F)F)c3)n2)n1.
What is the InChIKey of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is MNQNOEICXXFJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O3S/c1-10(30)14-9-33-16(26-14)8-29-24-7-15(28-29)27-19(31)17-18(32-11(2)25-17)12-4-3-5-13(6-12)20(21,22)23/h3-7,9H,8H2,1-2H3,(H,27,28,31).
What are the key properties of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 476.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42644154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).