methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate

C25H22FN3O4S — CID 68525875

IUPACmethyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cc(C)c(-c3noc(-c4ccc(Oc5ccccc5)c(F)c4)n3)s2)C1
InChIInChI=1S/C25H22FN3O4S/c1-15-10-19(14-29-12-17(13-29)25(30)31-2)34-22(15)23-27-24(33-28-23)16-8-9-21(20(26)11-16)32-18-6-4-3-5-7-18/h3-11,17H,12-14H2,1-2H3
InChIKeyUIQNJXBHPCICQG-UHFFFAOYSA-N
MW479.53 g/mol
LogP5.31
Rot. Bonds7

About methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate

methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate (PubChem CID 68525875) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate
PubChem CID68525875
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Namemethyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cc(C)c(-c3noc(-c4ccc(Oc5ccccc5)c(F)c4)n3)s2)C1
InChIInChI=1S/C25H22FN3O4S/c1-15-10-19(14-29-12-17(13-29)25(30)31-2)34-22(15)23-27-24(33-28-23)16-8-9-21(20(26)11-16)32-18-6-4-3-5-7-18/h3-11,17H,12-14H2,1-2H3
InChIKeyUIQNJXBHPCICQG-UHFFFAOYSA-N
XLogP5.31
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate (CID 68525875) is methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2cc(C)c(-c3noc(-c4ccc(Oc5ccccc5)c(F)c4)n3)s2)C1.
What is the InChIKey of methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate?
The InChIKey is UIQNJXBHPCICQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-15-10-19(14-29-12-17(13-29)25(30)31-2)34-22(15)23-27-24(33-28-23)16-8-9-21(20(26)11-16)32-18-6-4-3-5-7-18/h3-11,17H,12-14H2,1-2H3.
What are the key properties of methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate?
methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 68525875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).