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

C11H11F2N5OS — CID 175784532

IUPAC2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2cnc(N3CC4CC(C3)N4)s2)o1
InChIInChI=1S/C11H11F2N5OS/c12-8(13)10-17-16-9(19-10)7-2-14-11(20-7)18-3-5-1-6(4-18)15-5/h2,5-6,8,15H,1,3-4H2
InChIKeyKKMRXFJUQMHHAM-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.68
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-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 175784532) has the molecular formula C11H11F2N5OS and a molecular weight of 299.31 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.

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
PubChem CID175784532
Molecular FormulaC11H11F2N5OS
Molecular Weight299.31 g/mol
Exact Mass299.07
IUPAC Name2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2cnc(N3CC4CC(C3)N4)s2)o1
InChIInChI=1S/C11H11F2N5OS/c12-8(13)10-17-16-9(19-10)7-2-14-11(20-7)18-3-5-1-6(4-18)15-5/h2,5-6,8,15H,1,3-4H2
InChIKeyKKMRXFJUQMHHAM-UHFFFAOYSA-N
XLogP1.68
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 175784532) is 2-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole.
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?
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 is FC(F)c1nnc(-c2cnc(N3CC4CC(C3)N4)s2)o1.
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?
The InChIKey is KKMRXFJUQMHHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5OS/c12-8(13)10-17-16-9(19-10)7-2-14-11(20-7)18-3-5-1-6(4-18)15-5/h2,5-6,8,15H,1,3-4H2.
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-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-1,3-thiazol-5-yl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 299.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 175784532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).