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

C22H17F3N4O4S — CID 66929153

IUPACN-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ccc(NC(=O)c3nc(C)oc3-c3cccc(OC(F)(F)F)c3)n2)s1
InChIInChI=1S/C22H17F3N4O4S/c1-12(30)17-7-6-16(34-17)11-29-9-8-18(28-29)27-21(31)19-20(32-13(2)26-19)14-4-3-5-15(10-14)33-22(23,24)25/h3-10H,11H2,1-2H3,(H,27,28,31)
InChIKeyVBFXYUGIYWEIQX-UHFFFAOYSA-N
MW490.46 g/mol
LogP5.31
Rot. Bonds7

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

N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 66929153) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID66929153
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC NameN-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ccc(NC(=O)c3nc(C)oc3-c3cccc(OC(F)(F)F)c3)n2)s1
InChIInChI=1S/C22H17F3N4O4S/c1-12(30)17-7-6-16(34-17)11-29-9-8-18(28-29)27-21(31)19-20(32-13(2)26-19)14-4-3-5-15(10-14)33-22(23,24)25/h3-10H,11H2,1-2H3,(H,27,28,31)
InChIKeyVBFXYUGIYWEIQX-UHFFFAOYSA-N
XLogP5.31
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (CID 66929153) is N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is CC(=O)c1ccc(Cn2ccc(NC(=O)c3nc(C)oc3-c3cccc(OC(F)(F)F)c3)n2)s1.
What is the InChIKey of N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is VBFXYUGIYWEIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c1-12(30)17-7-6-16(34-17)11-29-9-8-18(28-29)27-21(31)19-20(32-13(2)26-19)14-4-3-5-15(10-14)33-22(23,24)25/h3-10H,11H2,1-2H3,(H,27,28,31).
What are the key properties of N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 490.46 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-acetylthiophen-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 66929153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).