2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole

C21H16F3N5O3S — CID 142396513

IUPAC2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole
SMILESFC(F)(F)Oc1ccc(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)nc1
InChIInChI=1S/C21H16F3N5O3S/c22-21(23,24)32-13-1-4-16(26-8-13)30-15-3-2-14(19-25-5-6-33-19)18-17(15)28-20(31-18)29-9-11-7-12(10-29)27-11/h1-6,8,11-12,27H,7,9-10H2
InChIKeyBBLHZAJEERVMEB-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.59
Rot. Bonds5

About 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole

2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole (PubChem CID 142396513) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole
PubChem CID142396513
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole
SMILESFC(F)(F)Oc1ccc(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)nc1
InChIInChI=1S/C21H16F3N5O3S/c22-21(23,24)32-13-1-4-16(26-8-13)30-15-3-2-14(19-25-5-6-33-19)18-17(15)28-20(31-18)29-9-11-7-12(10-29)27-11/h1-6,8,11-12,27H,7,9-10H2
InChIKeyBBLHZAJEERVMEB-UHFFFAOYSA-N
XLogP4.59
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole with MolForge

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Related Compounds

2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
CID 142396092
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoro-N,N-dimethylacetamide
CID 142396243
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol
CID 146215004
2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 158482970
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395967
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole
CID 142396289
1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone
CID 142395980
1-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-1,1-difluoropropan-2-ol
CID 142396554
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395714
1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethanol
CID 142396576
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-[(1-methoxycyclopropyl)methoxy]ethyl]-1,3-benzoxazole
CID 142396664
ethyl 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
CID 142396616

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole?
The IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole (CID 142396513) is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole.
What is the SMILES notation for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole?
The canonical SMILES for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole is FC(F)(F)Oc1ccc(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)nc1.
What is the InChIKey of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole?
The InChIKey is BBLHZAJEERVMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c22-21(23,24)32-13-1-4-16(26-8-13)30-15-3-2-14(19-25-5-6-33-19)18-17(15)28-20(31-18)29-9-11-7-12(10-29)27-11/h1-6,8,11-12,27H,7,9-10H2.
What are the key properties of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole?
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole has a molecular weight of 475.45 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole is sourced from PubChem (CID 142396513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).