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

C21H16F3N5O4S — CID 42643658

IUPACN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(OC(F)(F)F)c3)n2)s1
InChIInChI=1S/C21H16F3N5O4S/c1-11(30)16-7-6-15(34-16)10-29-25-9-17(28-29)27-20(31)18-19(32-12(2)26-18)13-4-3-5-14(8-13)33-21(22,23)24/h3-9H,10H2,1-2H3,(H,27,28,31)
InChIKeyMLELPKQWYZYRGM-UHFFFAOYSA-N
MW491.45 g/mol
LogP4.70
Rot. Bonds7

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

N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 42643658) has the molecular formula C21H16F3N5O4S and a molecular weight of 491.45 g/mol. Its IUPAC name is N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID42643658
Molecular FormulaC21H16F3N5O4S
Molecular Weight491.45 g/mol
Exact Mass491.09
IUPAC NameN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(OC(F)(F)F)c3)n2)s1
InChIInChI=1S/C21H16F3N5O4S/c1-11(30)16-7-6-15(34-16)10-29-25-9-17(28-29)27-20(31)18-19(32-12(2)26-18)13-4-3-5-14(8-13)33-21(22,23)24/h3-9H,10H2,1-2H3,(H,27,28,31)
InChIKeyMLELPKQWYZYRGM-UHFFFAOYSA-N
XLogP4.70
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (CID 42643658) is N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is CC(=O)c1ccc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(OC(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-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is MLELPKQWYZYRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O4S/c1-11(30)16-7-6-15(34-16)10-29-25-9-17(28-29)27-20(31)18-19(32-12(2)26-18)13-4-3-5-14(8-13)33-21(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-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 491.45 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42643658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).