N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide

C21H14F3N3O2S — CID 71800625

IUPACN-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccccc1Cc1nc(-c2cccs2)no1)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)15-8-3-2-7-14(15)20(28)25-16-9-4-1-6-13(16)12-18-26-19(27-29-18)17-10-5-11-30-17/h1-11H,12H2,(H,25,28)
InChIKeyYXVMXYWRHVJMOJ-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.66
Rot. Bonds5

About N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide

N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 71800625) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID71800625
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC NameN-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccccc1Cc1nc(-c2cccs2)no1)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)15-8-3-2-7-14(15)20(28)25-16-9-4-1-6-13(16)12-18-26-19(27-29-18)17-10-5-11-30-17/h1-11H,12H2,(H,25,28)
InChIKeyYXVMXYWRHVJMOJ-UHFFFAOYSA-N
XLogP5.66
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide (CID 71800625) is N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide is O=C(Nc1ccccc1Cc1nc(-c2cccs2)no1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is YXVMXYWRHVJMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c22-21(23,24)15-8-3-2-7-14(15)20(28)25-16-9-4-1-6-13(16)12-18-26-19(27-29-18)17-10-5-11-30-17/h1-11H,12H2,(H,25,28).
What are the key properties of N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide?
N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 429.42 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 71800625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).