2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

C13H12F5N5O3S — CID 175784531

IUPAC2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESFC(F)c1nnc(-c2cnc(N3CC4CC(C3)N4)s2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11F2N5OS.C2HF3O2/c12-8(13)10-17-16-9(19-10)7-2-14-11(20-7)18-3-5-1-6(4-18)15-5;3-2(4,5)1(6)7/h2,5-6,8,15H,1,3-4H2;(H,6,7)
InChIKeyPKJVGROUJTXFST-UHFFFAOYSA-N
MW413.33 g/mol
LogP2.31
Rot. Bonds3

About 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 175784531) has the molecular formula C13H12F5N5O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID175784531
Molecular FormulaC13H12F5N5O3S
Molecular Weight413.33 g/mol
Exact Mass413.06
IUPAC Name2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESFC(F)c1nnc(-c2cnc(N3CC4CC(C3)N4)s2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11F2N5OS.C2HF3O2/c12-8(13)10-17-16-9(19-10)7-2-14-11(20-7)18-3-5-1-6(4-18)15-5;3-2(4,5)1(6)7/h2,5-6,8,15H,1,3-4H2;(H,6,7)
InChIKeyPKJVGROUJTXFST-UHFFFAOYSA-N
XLogP2.31
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 175784531) is 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is FC(F)c1nnc(-c2cnc(N3CC4CC(C3)N4)s2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is PKJVGROUJTXFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5OS.C2HF3O2/c12-8(13)10-17-16-9(19-10)7-2-14-11(20-7)18-3-5-1-6(4-18)15-5;3-2(4,5)1(6)7/h2,5-6,8,15H,1,3-4H2;(H,6,7).
What are the key properties of 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 413.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175784531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).