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-(2-hydroxyethyl)acetamide

C19H19F2N5O4S — CID 142395764

About 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-(2-hydroxyethyl)acetamide

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-(2-hydroxyethyl)acetamide (PubChem CID 142395764) has the molecular formula C19H19F2N5O4S and a molecular weight of 451.46 g/mol. Its IUPAC name is 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-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: 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-(2-hydroxyethyl)acetamide
• PubChem CID: 142395764
• Molecular Formula: C19H19F2N5O4S
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.11
• IUPAC Name: 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-(2-hydroxyethyl)acetamide
• SMILES: O=C(NCCO)C(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
• InChI: InChI=1S/C19H19F2N5O4S/c20-19(21,17(28)23-3-5-27)30-13-2-1-12(16-22-4-6-31-16)15-14(13)25-18(29-15)26-8-10-7-11(9-26)24-10/h1-2,4,6,10-11,24,27H,3,5,7-9H2,(H,23,28)
• InChIKey: ARIDSCBMQDPCQO-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 112.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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-(2-hydroxyethyl)acetamide?

The IUPAC name of 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-(2-hydroxyethyl)acetamide (CID 142395764) is 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-(2-hydroxyethyl)acetamide.

What is the SMILES notation for 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-(2-hydroxyethyl)acetamide?

The canonical SMILES for 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-(2-hydroxyethyl)acetamide is O=C(NCCO)C(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12.

What is the InChIKey of 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-(2-hydroxyethyl)acetamide?

The InChIKey is ARIDSCBMQDPCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O4S/c20-19(21,17(28)23-3-5-27)30-13-2-1-12(16-22-4-6-31-16)15-14(13)25-18(29-15)26-8-10-7-11(9-26)24-10/h1-2,4,6,10-11,24,27H,3,5,7-9H2,(H,23,28).

What are the key properties of 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-(2-hydroxyethyl)acetamide?

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-(2-hydroxyethyl)acetamide has a molecular weight of 451.46 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 142395764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).