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

C17H18F3N5O3S — CID 144912905

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

2,2,2-trifluoro-1-[2-[4-[3-[(2-hydroxyethylamino)methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol (PubChem CID 144912905) has the molecular formula C17H18F3N5O3S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[4-[3-[(2-hydroxyethylamino)methyl]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-[(2-hydroxyethylamino)methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol
• PubChem CID: 144912905
• Molecular Formula: C17H18F3N5O3S
• Molecular Weight: 429.42 g/mol
• Exact Mass: 429.11
• IUPAC Name: 2,2,2-trifluoro-1-[2-[4-[3-[(2-hydroxyethylamino)methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol
• SMILES: OCCNCC1CN(c2cc(-c3nc(C(O)C(F)(F)F)cs3)cc3nonc23)C1
• InChI: InChI=1S/C17H18F3N5O3S/c18-17(19,20)15(27)12-8-29-16(22-12)10-3-11-14(24-28-23-11)13(4-10)25-6-9(7-25)5-21-1-2-26/h3-4,8-9,15,21,26-27H,1-2,5-7H2
• InChIKey: MEOZWPHCKNRGDH-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.42
LogP ≤ 5	1.96
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 2,2,2-trifluoro-1-[2-[4-[3-[(2-hydroxyethylamino)methyl]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-[(2-hydroxyethylamino)methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol (CID 144912905) is 2,2,2-trifluoro-1-[2-[4-[3-[(2-hydroxyethylamino)methyl]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-[(2-hydroxyethylamino)methyl]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-[(2-hydroxyethylamino)methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol is OCCNCC1CN(c2cc(-c3nc(C(O)C(F)(F)F)cs3)cc3nonc23)C1.

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

The InChIKey is MEOZWPHCKNRGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O3S/c18-17(19,20)15(27)12-8-29-16(22-12)10-3-11-14(24-28-23-11)13(4-10)25-6-9(7-25)5-21-1-2-26/h3-4,8-9,15,21,26-27H,1-2,5-7H2.

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

2,2,2-trifluoro-1-[2-[4-[3-[(2-hydroxyethylamino)methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol has a molecular weight of 429.42 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 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-[(2-hydroxyethylamino)methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol is sourced from PubChem (CID 144912905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).