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

C26H24N2O4S — CID 70687715

IUPAC1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1cc(-c2ccc(Oc3ccccc3)cc2)on1
InChIInChI=1S/C26H24N2O4S/c1-2-17-12-22(16-28-14-19(15-28)26(29)30)33-25(17)23-13-24(32-27-23)18-8-10-21(11-9-18)31-20-6-4-3-5-7-20/h3-13,19H,2,14-16H2,1H3,(H,29,30)
InChIKeyCHBWQYRDIDCCBW-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.94
Rot. Bonds8

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

1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 70687715) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID70687715
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1cc(-c2ccc(Oc3ccccc3)cc2)on1
InChIInChI=1S/C26H24N2O4S/c1-2-17-12-22(16-28-14-19(15-28)26(29)30)33-25(17)23-13-24(32-27-23)18-8-10-21(11-9-18)31-20-6-4-3-5-7-20/h3-13,19H,2,14-16H2,1H3,(H,29,30)
InChIKeyCHBWQYRDIDCCBW-UHFFFAOYSA-N
XLogP5.94
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 70687715) is 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cc(-c2ccc(Oc3ccccc3)cc2)on1.
What is the InChIKey of 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is CHBWQYRDIDCCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-2-17-12-22(16-28-14-19(15-28)26(29)30)33-25(17)23-13-24(32-27-23)18-8-10-21(11-9-18)31-20-6-4-3-5-7-20/h3-13,19H,2,14-16H2,1H3,(H,29,30).
What are the key properties of 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 460.56 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70687715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).