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

C26H25N3O4S — CID 68526846

IUPACmethyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate
SMILESCCc1cc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)sc1CN1CC(C(=O)OC)C1
InChIInChI=1S/C26H25N3O4S/c1-3-17-13-22(34-23(17)16-29-14-19(15-29)26(30)31-2)24-27-25(33-28-24)18-9-11-21(12-10-18)32-20-7-5-4-6-8-20/h4-13,19H,3,14-16H2,1-2H3
InChIKeyOACITQVOPLWFTA-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.42
Rot. Bonds8

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

methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate (PubChem CID 68526846) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate
PubChem CID68526846
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Namemethyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate
SMILESCCc1cc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)sc1CN1CC(C(=O)OC)C1
InChIInChI=1S/C26H25N3O4S/c1-3-17-13-22(34-23(17)16-29-14-19(15-29)26(30)31-2)24-27-25(33-28-24)18-9-11-21(12-10-18)32-20-7-5-4-6-8-20/h4-13,19H,3,14-16H2,1-2H3
InChIKeyOACITQVOPLWFTA-UHFFFAOYSA-N
XLogP5.42
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate
CID 68525875
1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57396699
1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57400137
1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 70687715
3-(4-ethylthiophen-2-yl)-5-(4-phenoxyphenyl)-1,2,4-oxadiazole
CID 173089930
1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11977819
N-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-phenylacetamide
CID 50747785
1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 68522964
methyl 5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-carboxylate
CID 14871953
2-(3-methoxyphenyl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]ethanone
CID 91905478
1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11978159
methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate
CID 68526578

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate (CID 68526846) is methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate is CCc1cc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)sc1CN1CC(C(=O)OC)C1.
What is the InChIKey of methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate?
The InChIKey is OACITQVOPLWFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-3-17-13-22(34-23(17)16-29-14-19(15-29)26(30)31-2)24-27-25(33-28-24)18-9-11-21(12-10-18)32-20-7-5-4-6-8-20/h4-13,19H,3,14-16H2,1-2H3.
What are the key properties of methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate?
methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 68526846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).