2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol

C20H21F3N4O3S — CID 123643791

About 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol

2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol (PubChem CID 123643791) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
• PubChem CID: 123643791
• Molecular Formula: C20H21F3N4O3S
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.13
• IUPAC Name: 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
• SMILES: OC(c1ccc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)s1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O3S/c21-20(22,23)19(28)17-2-1-16(31-17)13-7-14-18(25-30-24-14)15(8-13)27-10-12(11-27)9-26-3-5-29-6-4-26/h1-2,7-8,12,19,28H,3-6,9-11H2
• InChIKey: YGGICDJCMGTNPZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 74.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?

The IUPAC name of 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol (CID 123643791) is 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol.

What is the SMILES notation for 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?

The canonical SMILES for 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol is OC(c1ccc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)s1)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?

The InChIKey is YGGICDJCMGTNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c21-20(22,23)19(28)17-2-1-16(31-17)13-7-14-18(25-30-24-14)15(8-13)27-10-12(11-27)9-26-3-5-29-6-4-26/h1-2,7-8,12,19,28H,3-6,9-11H2.

What are the key properties of 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?

2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol has a molecular weight of 454.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol is sourced from PubChem (CID 123643791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).