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

C26H25N3O4S — CID 57397066

IUPAC1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)c1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C26H25N3O4S/c1-16(2)22-12-21(15-29-13-18(14-29)26(30)31)34-23(22)24-27-25(33-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h3-12,16,18H,13-15H2,1-2H3,(H,30,31)
InChIKeyQYXDGPQAPYGHEI-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.90
Rot. Bonds8

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

1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 57397066) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID57397066
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)c1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C26H25N3O4S/c1-16(2)22-12-21(15-29-13-18(14-29)26(30)31)34-23(22)24-27-25(33-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h3-12,16,18H,13-15H2,1-2H3,(H,30,31)
InChIKeyQYXDGPQAPYGHEI-UHFFFAOYSA-N
XLogP5.90
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 57397066) is 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid is CC(C)c1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QYXDGPQAPYGHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-16(2)22-12-21(15-29-13-18(14-29)26(30)31)34-23(22)24-27-25(33-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h3-12,16,18H,13-15H2,1-2H3,(H,30,31).
What are the key properties of 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylthiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57397066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).