2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole

C24H21FN2O4S — CID 142712783

IUPAC2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CN(c4nc5ccccc5o4)C3)c(F)c2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-32(28,29)19-9-6-17(7-10-19)18-8-11-22(20(25)12-18)30-15-16-13-27(14-16)24-26-21-4-2-3-5-23(21)31-24/h2-12,16H,13-15H2,1H3
InChIKeyBUAXQGABBICULA-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.55
Rot. Bonds6

About 2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole

2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole (PubChem CID 142712783) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole
PubChem CID142712783
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CN(c4nc5ccccc5o4)C3)c(F)c2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-32(28,29)19-9-6-17(7-10-19)18-8-11-22(20(25)12-18)30-15-16-13-27(14-16)24-26-21-4-2-3-5-23(21)31-24/h2-12,16H,13-15H2,1H3
InChIKeyBUAXQGABBICULA-UHFFFAOYSA-N
XLogP4.55
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one
CID 142712788
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine
CID 142712728
2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole
CID 75367764
1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole
CID 160762911
tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 142712725
2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole
CID 122385335
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide
CID 121108447
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697273
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
CID 62371883
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide
CID 121108475

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole (CID 142712783) is 2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole is CS(=O)(=O)c1ccc(-c2ccc(OCC3CN(c4nc5ccccc5o4)C3)c(F)c2)cc1.
What is the InChIKey of 2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole?
The InChIKey is BUAXQGABBICULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-32(28,29)19-9-6-17(7-10-19)18-8-11-22(20(25)12-18)30-15-16-13-27(14-16)24-26-21-4-2-3-5-23(21)31-24/h2-12,16H,13-15H2,1H3.
What are the key properties of 2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole?
2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole has a molecular weight of 452.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 142712783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).