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

C16H13F3N4O3S — CID 142395812

IUPAC2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESON1C2CC1CN(c1nc3c(OC(F)(F)F)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)26-11-2-1-10(14-20-3-4-27-14)13-12(11)21-15(25-13)22-6-8-5-9(7-22)23(8)24/h1-4,8-9,24H,5-7H2
InChIKeyJTGIYQDEFUDTBN-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.50
Rot. Bonds3

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

2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 142395812) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID142395812
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESON1C2CC1CN(c1nc3c(OC(F)(F)F)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)26-11-2-1-10(14-20-3-4-27-14)13-12(11)21-15(25-13)22-6-8-5-9(7-22)23(8)24/h1-4,8-9,24H,5-7H2
InChIKeyJTGIYQDEFUDTBN-UHFFFAOYSA-N
XLogP3.50
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (CID 142395812) is 2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is ON1C2CC1CN(c1nc3c(OC(F)(F)F)ccc(-c4nccs4)c3o1)C2.
What is the InChIKey of 2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is JTGIYQDEFUDTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c17-16(18,19)26-11-2-1-10(14-20-3-4-27-14)13-12(11)21-15(25-13)22-6-8-5-9(7-22)23(8)24/h1-4,8-9,24H,5-7H2.
What are the key properties of 2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 398.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 142395812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).