2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol

C19H20ClF2N5O3S — CID 166787953

About 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol

2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol (PubChem CID 166787953) has the molecular formula C19H20ClF2N5O3S and a molecular weight of 471.92 g/mol. Its IUPAC name is 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol
• PubChem CID: 166787953
• Molecular Formula: C19H20ClF2N5O3S
• Molecular Weight: 471.92 g/mol
• Exact Mass: 471.09
• IUPAC Name: 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol
• SMILES: OCCNCC(F)(F)Oc1c(Cl)cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
• InChI: InChI=1S/C19H20ClF2N5O3S/c20-13-6-12(17-24-2-4-31-17)15-14(16(13)30-19(21,22)9-23-1-3-28)26-18(29-15)27-7-10-5-11(8-27)25-10/h2,4,6,10-11,23,25,28H,1,3,5,7-9H2
• InChIKey: LXFVQFSDOAEPMU-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 95.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.92
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol?

The IUPAC name of 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol (CID 166787953) is 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol.

What is the SMILES notation for 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol?

The canonical SMILES for 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol is OCCNCC(F)(F)Oc1c(Cl)cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12.

What is the InChIKey of 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol?

The InChIKey is LXFVQFSDOAEPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5O3S/c20-13-6-12(17-24-2-4-31-17)15-14(16(13)30-19(21,22)9-23-1-3-28)26-18(29-15)27-7-10-5-11(8-27)25-10/h2,4,6,10-11,23,25,28H,1,3,5,7-9H2.

What are the key properties of 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol?

2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol has a molecular weight of 471.92 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-chloro-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethyl]amino]ethanol is sourced from PubChem (CID 166787953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).