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

C25H23N3O4S — CID 70689764

IUPAC1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1nnc(-c2ccc(Oc3ccccc3)cc2)o1
InChIInChI=1S/C25H23N3O4S/c1-2-16-12-21(15-28-13-18(14-28)25(29)30)33-22(16)24-27-26-23(32-24)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-12,18H,2,13-15H2,1H3,(H,29,30)
InChIKeyNSIPWMJJXMSGCW-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.34
Rot. Bonds8

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

1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 70689764) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID70689764
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1nnc(-c2ccc(Oc3ccccc3)cc2)o1
InChIInChI=1S/C25H23N3O4S/c1-2-16-12-21(15-28-13-18(14-28)25(29)30)33-22(16)24-27-26-23(32-24)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-12,18H,2,13-15H2,1H3,(H,29,30)
InChIKeyNSIPWMJJXMSGCW-UHFFFAOYSA-N
XLogP5.34
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 70689764) is 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)sc1-c1nnc(-c2ccc(Oc3ccccc3)cc2)o1.
What is the InChIKey of 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NSIPWMJJXMSGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-2-16-12-21(15-28-13-18(14-28)25(29)30)33-22(16)24-27-26-23(32-24)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-12,18H,2,13-15H2,1H3,(H,29,30).
What are the key properties of 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70689764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).