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

C18H18F2N4O2S — CID 142395896

IUPAC2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESCCC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C18H18F2N4O2S/c1-2-18(19,20)26-13-4-3-12(16-21-5-6-27-16)15-14(13)23-17(25-15)24-8-10-7-11(9-24)22-10/h3-6,10-11,22H,2,7-9H2,1H3
InChIKeyVIZLWEQGYRXFNF-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.88
Rot. Bonds5

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

2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (PubChem CID 142395896) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
PubChem CID142395896
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
SMILESCCC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C18H18F2N4O2S/c1-2-18(19,20)26-13-4-3-12(16-21-5-6-27-16)15-14(13)23-17(25-15)24-8-10-7-11(9-24)22-10/h3-6,10-11,22H,2,7-9H2,1H3
InChIKeyVIZLWEQGYRXFNF-UHFFFAOYSA-N
XLogP3.88
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (CID 142395896) is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is CCC(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12.
What is the InChIKey of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
The InChIKey is VIZLWEQGYRXFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-2-18(19,20)26-13-4-3-12(16-21-5-6-27-16)15-14(13)23-17(25-15)24-8-10-7-11(9-24)22-10/h3-6,10-11,22H,2,7-9H2,1H3.
What are the key properties of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole has a molecular weight of 392.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 142395896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).