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

C15H19F3N5O3S+ — CID 8690050

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
SMILESCCC[NH+](CC(=O)NC(=O)NCC(F)(F)F)Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C15H18F3N5O3S/c1-2-5-23(7-11(24)20-14(25)19-9-15(16,17)18)8-12-21-22-13(26-12)10-4-3-6-27-10/h3-4,6H,2,5,7-9H2,1H3,(H2,19,20,24,25)/p+1
InChIKeyBUDDDKMCLOOWIX-UHFFFAOYSA-O
MW406.41 g/mol
LogP0.98
Rot. Bonds8

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

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium (PubChem CID 8690050) has the molecular formula C15H19F3N5O3S+ and a molecular weight of 406.41 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
PubChem CID8690050
Molecular FormulaC15H19F3N5O3S+
Molecular Weight406.41 g/mol
Exact Mass406.12
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
SMILESCCC[NH+](CC(=O)NC(=O)NCC(F)(F)F)Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C15H18F3N5O3S/c1-2-5-23(7-11(24)20-14(25)19-9-15(16,17)18)8-12-21-22-13(26-12)10-4-3-6-27-10/h3-4,6H,2,5,7-9H2,1H3,(H2,19,20,24,25)/p+1
InChIKeyBUDDDKMCLOOWIX-UHFFFAOYSA-O
XLogP0.98
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium (CID 8690050) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium is CCC[NH+](CC(=O)NC(=O)NCC(F)(F)F)Cc1nnc(-c2cccs2)o1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
The InChIKey is BUDDDKMCLOOWIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18F3N5O3S/c1-2-5-23(7-11(24)20-14(25)19-9-15(16,17)18)8-12-21-22-13(26-12)10-4-3-6-27-10/h3-4,6H,2,5,7-9H2,1H3,(H2,19,20,24,25)/p+1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium has a molecular weight of 406.41 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium is sourced from PubChem (CID 8690050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).