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

C21H16F3N5O2S — CID 142395727

IUPAC2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)nc1
InChIInChI=1S/C21H16F3N5O2S/c22-21(23,24)11-1-4-16(26-8-11)30-15-3-2-14(19-25-5-6-32-19)18-17(15)28-20(31-18)29-9-12-7-13(10-29)27-12/h1-6,8,12-13,27H,7,9-10H2
InChIKeyGOWCTKMGRCHFEM-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.71
Rot. Bonds4

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

2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazole (PubChem CID 142395727) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazole
PubChem CID142395727
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)nc1
InChIInChI=1S/C21H16F3N5O2S/c22-21(23,24)11-1-4-16(26-8-11)30-15-3-2-14(19-25-5-6-32-19)18-17(15)28-20(31-18)29-9-12-7-13(10-29)27-12/h1-6,8,12-13,27H,7,9-10H2
InChIKeyGOWCTKMGRCHFEM-UHFFFAOYSA-N
XLogP4.71
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazole (CID 142395727) is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazole is FC(F)(F)c1ccc(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-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazole?
The InChIKey is GOWCTKMGRCHFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c22-21(23,24)11-1-4-16(26-8-11)30-15-3-2-14(19-25-5-6-32-19)18-17(15)28-20(31-18)29-9-12-7-13(10-29)27-12/h1-6,8,12-13,27H,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-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazole?
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazole has a molecular weight of 459.45 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazole is sourced from PubChem (CID 142395727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).