(1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol

C18H15F5N4O3S — CID 142395777

About (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol

(1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol (PubChem CID 142395777) has the molecular formula C18H15F5N4O3S and a molecular weight of 462.40 g/mol. Its IUPAC name is (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol
• PubChem CID: 142395777
• Molecular Formula: C18H15F5N4O3S
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.08
• IUPAC Name: (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol
• SMILES: O[C@@H](c1cc(-c2cscn2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F)C(F)F
• InChI: InChI=1S/C18H15F5N4O3S/c19-16(20)13(28)10-2-9(11-5-31-6-24-11)14-12(15(10)30-18(21,22)23)26-17(29-14)27-3-7-1-8(4-27)25-7/h2,5-8,13,16,25,28H,1,3-4H2/t7?,8?,13-/m0/s1
• InChIKey: ZJQVKJGPYCSXKR-ROKYYSGWSA-N
• XLogP: 3.70
• TPSA: 83.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.40
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol?

The IUPAC name of (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol (CID 142395777) is (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol.

What is the SMILES notation for (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol?

The canonical SMILES for (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol is O[C@@H](c1cc(-c2cscn2)c2oc(N3CC4CC(C3)N4)nc2c1OC(F)(F)F)C(F)F.

What is the InChIKey of (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol?

The InChIKey is ZJQVKJGPYCSXKR-ROKYYSGWSA-N. The full InChI is InChI=1S/C18H15F5N4O3S/c19-16(20)13(28)10-2-9(11-5-31-6-24-11)14-12(15(10)30-18(21,22)23)26-17(29-14)27-3-7-1-8(4-27)25-7/h2,5-8,13,16,25,28H,1,3-4H2/t7?,8?,13-/m0/s1.

What are the key properties of (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol?

(1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol has a molecular weight of 462.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol is sourced from PubChem (CID 142395777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).