3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide

C18H15F3N4O3S — CID 45200138

IUPAC3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide
SMILESCC(=O)c1ccc(-c2nnc(CCC(=O)NC(c3cccnc3)C(F)(F)F)o2)s1
InChIInChI=1S/C18H15F3N4O3S/c1-10(26)12-4-5-13(29-12)17-25-24-15(28-17)7-6-14(27)23-16(18(19,20)21)11-3-2-8-22-9-11/h2-5,8-9,16H,6-7H2,1H3,(H,23,27)
InChIKeyYAARIXROFKVTEA-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.75
Rot. Bonds7

About 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide

3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide (PubChem CID 45200138) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide.

Molecular Properties

Compound Name3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide
PubChem CID45200138
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Name3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide
SMILESCC(=O)c1ccc(-c2nnc(CCC(=O)NC(c3cccnc3)C(F)(F)F)o2)s1
InChIInChI=1S/C18H15F3N4O3S/c1-10(26)12-4-5-13(29-12)17-25-24-15(28-17)7-6-14(27)23-16(18(19,20)21)11-3-2-8-22-9-11/h2-5,8-9,16H,6-7H2,1H3,(H,23,27)
InChIKeyYAARIXROFKVTEA-UHFFFAOYSA-N
XLogP3.75
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide?
The IUPAC name of 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide (CID 45200138) is 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide.
What is the SMILES notation for 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide?
The canonical SMILES for 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide is CC(=O)c1ccc(-c2nnc(CCC(=O)NC(c3cccnc3)C(F)(F)F)o2)s1.
What is the InChIKey of 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide?
The InChIKey is YAARIXROFKVTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c1-10(26)12-4-5-13(29-12)17-25-24-15(28-17)7-6-14(27)23-16(18(19,20)21)11-3-2-8-22-9-11/h2-5,8-9,16H,6-7H2,1H3,(H,23,27).
What are the key properties of 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide?
3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide has a molecular weight of 424.40 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide is sourced from PubChem (CID 45200138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).