2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

C18H17F3N4O2S — CID 142395674

IUPAC2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CCCC(C3)N4)nc12
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)27-13-5-4-12(16-22-6-7-28-16)15-14(13)24-17(26-15)25-8-10-2-1-3-11(9-25)23-10/h4-7,10-11,23H,1-3,8-9H2
InChIKeyZXBCFVQSRKPKFY-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.18
Rot. Bonds3

About 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 142395674) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID142395674
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CCCC(C3)N4)nc12
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)27-13-5-4-12(16-22-6-7-28-16)15-14(13)24-17(26-15)25-8-10-2-1-3-11(9-25)23-10/h4-7,10-11,23H,1-3,8-9H2
InChIKeyZXBCFVQSRKPKFY-UHFFFAOYSA-N
XLogP4.18
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (CID 142395674) is 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is FC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CCCC(C3)N4)nc12.
What is the InChIKey of 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is ZXBCFVQSRKPKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c19-18(20,21)27-13-5-4-12(16-22-6-7-28-16)15-14(13)24-17(26-15)25-8-10-2-1-3-11(9-25)23-10/h4-7,10-11,23H,1-3,8-9H2.
What are the key properties of 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 410.42 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 142395674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).