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

C20H14F3N5O4S — CID 42643660

IUPACN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)c3ncoc3-c3cccc(OC(F)(F)F)c3)n2)s1
InChIInChI=1S/C20H14F3N5O4S/c1-11(29)15-6-5-14(33-15)9-28-25-8-16(27-28)26-19(30)17-18(31-10-24-17)12-3-2-4-13(7-12)32-20(21,22)23/h2-8,10H,9H2,1H3,(H,26,27,30)
InChIKeyKVQGRLFYHYSJAR-UHFFFAOYSA-N
MW477.42 g/mol
LogP4.40
Rot. Bonds7

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

N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 42643660) has the molecular formula C20H14F3N5O4S and a molecular weight of 477.42 g/mol. Its IUPAC name is N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID42643660
Molecular FormulaC20H14F3N5O4S
Molecular Weight477.42 g/mol
Exact Mass477.07
IUPAC NameN-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)c3ncoc3-c3cccc(OC(F)(F)F)c3)n2)s1
InChIInChI=1S/C20H14F3N5O4S/c1-11(29)15-6-5-14(33-15)9-28-25-8-16(27-28)26-19(30)17-18(31-10-24-17)12-3-2-4-13(7-12)32-20(21,22)23/h2-8,10H,9H2,1H3,(H,26,27,30)
InChIKeyKVQGRLFYHYSJAR-UHFFFAOYSA-N
XLogP4.40
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 54.40
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]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (CID 42643660) is N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-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]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is CC(=O)c1ccc(Cn2ncc(NC(=O)c3ncoc3-c3cccc(OC(F)(F)F)c3)n2)s1.
What is the InChIKey of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is KVQGRLFYHYSJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O4S/c1-11(29)15-6-5-14(33-15)9-28-25-8-16(27-28)26-19(30)17-18(31-10-24-17)12-3-2-4-13(7-12)32-20(21,22)23/h2-8,10H,9H2,1H3,(H,26,27,30).
What are the key properties of N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-[(5-acetylthiophen-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 477.42 g/mol, XLogP of 4.40, 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]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42643660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).