2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium

C14H18F3N4O3S+ — CID 9375054

IUPAC2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
SMILESCOCC[NH+](CC(=O)NCC(F)(F)F)Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C14H17F3N4O3S/c1-23-5-4-21(7-11(22)18-9-14(15,16)17)8-12-19-20-13(24-12)10-3-2-6-25-10/h2-3,6H,4-5,7-9H2,1H3,(H,18,22)/p+1
InChIKeyIVULQLWQMOYIEV-UHFFFAOYSA-O
MW379.38 g/mol
LogP0.51
Rot. Bonds9

About 2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium

2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium (PubChem CID 9375054) has the molecular formula C14H18F3N4O3S+ and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium.

Molecular Properties

Compound Name2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
PubChem CID9375054
Molecular FormulaC14H18F3N4O3S+
Molecular Weight379.38 g/mol
Exact Mass379.10
IUPAC Name2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
SMILESCOCC[NH+](CC(=O)NCC(F)(F)F)Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C14H17F3N4O3S/c1-23-5-4-21(7-11(22)18-9-14(15,16)17)8-12-19-20-13(24-12)10-3-2-6-25-10/h2-3,6H,4-5,7-9H2,1H3,(H,18,22)/p+1
InChIKeyIVULQLWQMOYIEV-UHFFFAOYSA-O
XLogP0.51
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
The IUPAC name of 2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium (CID 9375054) is 2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium.
What is the SMILES notation for 2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
The canonical SMILES for 2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium is COCC[NH+](CC(=O)NCC(F)(F)F)Cc1nnc(-c2cccs2)o1.
What is the InChIKey of 2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
The InChIKey is IVULQLWQMOYIEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17F3N4O3S/c1-23-5-4-21(7-11(22)18-9-14(15,16)17)8-12-19-20-13(24-12)10-3-2-6-25-10/h2-3,6H,4-5,7-9H2,1H3,(H,18,22)/p+1.
What are the key properties of 2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium has a molecular weight of 379.38 g/mol, XLogP of 0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium is sourced from PubChem (CID 9375054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).