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

C19H20F3N5O3S — CID 123660226

IUPAC2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol
SMILESOC(c1cnc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)s1)C(F)(F)F
InChIInChI=1S/C19H20F3N5O3S/c20-19(21,22)17(28)15-7-23-18(31-15)12-5-13-16(25-30-24-13)14(6-12)27-9-11(10-27)8-26-1-3-29-4-2-26/h5-7,11,17,28H,1-4,8-10H2
InChIKeyUJGRTKGDRLGABJ-UHFFFAOYSA-N
MW455.46 g/mol
LogP2.71
Rot. Bonds5

About 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-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-5-yl]ethanol (PubChem CID 123660226) 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-5-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol
PubChem CID123660226
Molecular FormulaC19H20F3N5O3S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC Name2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol
SMILESOC(c1cnc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)s1)C(F)(F)F
InChIInChI=1S/C19H20F3N5O3S/c20-19(21,22)17(28)15-7-23-18(31-15)12-5-13-16(25-30-24-13)14(6-12)27-9-11(10-27)8-26-1-3-29-4-2-26/h5-7,11,17,28H,1-4,8-10H2
InChIKeyUJGRTKGDRLGABJ-UHFFFAOYSA-N
XLogP2.71
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol with MolForge

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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-5-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-5-yl]ethanol (CID 123660226) is 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-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-5-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-5-yl]ethanol is OC(c1cnc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)s1)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-5-yl]ethanol?
The InChIKey is UJGRTKGDRLGABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3S/c20-19(21,22)17(28)15-7-23-18(31-15)12-5-13-16(25-30-24-13)14(6-12)27-9-11(10-27)8-26-1-3-29-4-2-26/h5-7,11,17,28H,1-4,8-10H2.
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-5-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-5-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-5-yl]ethanol is sourced from PubChem (CID 123660226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).