1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C28H22N4O4 — CID 46846912

IUPAC1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4noc(-c5ccccc5)c4-c4ccccc4)n3)cc2)C1
InChIInChI=1S/C28H22N4O4/c33-28(34)22-16-32(17-22)15-18-11-13-21(14-12-18)26-29-27(36-31-26)24-23(19-7-3-1-4-8-19)25(35-30-24)20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,33,34)
InChIKeyHZHVXSADFVTJOJ-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.24
Rot. Bonds7

About 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46846912) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46846912
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Name1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4noc(-c5ccccc5)c4-c4ccccc4)n3)cc2)C1
InChIInChI=1S/C28H22N4O4/c33-28(34)22-16-32(17-22)15-18-11-13-21(14-12-18)26-29-27(36-31-26)24-23(19-7-3-1-4-8-19)25(35-30-24)20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,33,34)
InChIKeyHZHVXSADFVTJOJ-UHFFFAOYSA-N
XLogP5.24
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 46846912) is 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3noc(-c4noc(-c5ccccc5)c4-c4ccccc4)n3)cc2)C1.
What is the InChIKey of 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HZHVXSADFVTJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4/c33-28(34)22-16-32(17-22)15-18-11-13-21(14-12-18)26-29-27(36-31-26)24-23(19-7-3-1-4-8-19)25(35-30-24)20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,33,34).
What are the key properties of 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 478.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46846912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).