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

C19H22F3N5O3S — CID 138528823

IUPAC2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol
SMILESCOCCN(C)CC1CN(c2cc(-c3csc(C(O)C(F)(F)F)n3)cc3nonc23)C1
InChIInChI=1S/C19H22F3N5O3S/c1-26(3-4-29-2)7-11-8-27(9-11)15-6-12(5-13-16(15)25-30-24-13)14-10-31-18(23-14)17(28)19(20,21)22/h5-6,10-11,17,28H,3-4,7-9H2,1-2H3
InChIKeyNFJDFVARKYFUKL-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.96
Rot. Bonds8

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

2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol (PubChem CID 138528823) has the molecular formula C19H22F3N5O3S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol
PubChem CID138528823
Molecular FormulaC19H22F3N5O3S
Molecular Weight457.48 g/mol
Exact Mass457.14
IUPAC Name2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol
SMILESCOCCN(C)CC1CN(c2cc(-c3csc(C(O)C(F)(F)F)n3)cc3nonc23)C1
InChIInChI=1S/C19H22F3N5O3S/c1-26(3-4-29-2)7-11-8-27(9-11)15-6-12(5-13-16(15)25-30-24-13)14-10-31-18(23-14)17(28)19(20,21)22/h5-6,10-11,17,28H,3-4,7-9H2,1-2H3
InChIKeyNFJDFVARKYFUKL-UHFFFAOYSA-N
XLogP2.96
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol (CID 138528823) is 2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol is COCCN(C)CC1CN(c2cc(-c3csc(C(O)C(F)(F)F)n3)cc3nonc23)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol?
The InChIKey is NFJDFVARKYFUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3S/c1-26(3-4-29-2)7-11-8-27(9-11)15-6-12(5-13-16(15)25-30-24-13)14-10-31-18(23-14)17(28)19(20,21)22/h5-6,10-11,17,28H,3-4,7-9H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol?
2,2,2-trifluoro-1-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol has a molecular weight of 457.48 g/mol, XLogP of 2.96, 8 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-[4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol is sourced from PubChem (CID 138528823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).