2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol

C19H20F3N5O3S — CID 123831271

About 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol

2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol (PubChem CID 123831271) has the molecular formula C19H20F3N5O3S and a molecular weight of 455.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol
• PubChem CID: 123831271
• Molecular Formula: C19H20F3N5O3S
• Molecular Weight: 455.46 g/mol
• Exact Mass: 455.12
• IUPAC Name: 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol
• SMILES: OC(c1csc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)n1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5O3S/c20-19(21,22)17(28)14-10-31-18(23-14)12-5-13-16(25-30-24-13)15(6-12)27-8-11(9-27)7-26-1-3-29-4-2-26/h5-6,10-11,17,28H,1-4,7-9H2
• InChIKey: ZXWOIZZIZYYECR-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol?

The IUPAC name of 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol (CID 123831271) is 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol.

What is the SMILES notation for 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol?

The canonical SMILES for 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol is OC(c1csc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)n1)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol?

The InChIKey is ZXWOIZZIZYYECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3S/c20-19(21,22)17(28)14-10-31-18(23-14)12-5-13-16(25-30-24-13)15(6-12)27-8-11(9-27)7-26-1-3-29-4-2-26/h5-6,10-11,17,28H,1-4,7-9H2.

What are the key properties of 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol?

2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol has a molecular weight of 455.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol is sourced from PubChem (CID 123831271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).