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

C26H26N4O4 — CID 46846899

IUPAC1-[[4-[5-(4-butyl-5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C26H26N4O4/c1-2-3-9-21-22(28-33-23(21)18-7-5-4-6-8-18)25-27-24(29-34-25)19-12-10-17(11-13-19)14-30-15-20(16-30)26(31)32/h4-8,10-13,20H,2-3,9,14-16H2,1H3,(H,31,32)
InChIKeyLFGUWCCYLFPFKJ-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.92
Rot. Bonds9

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

1-[[4-[5-(4-butyl-5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46846899) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[[4-[5-(4-butyl-5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-butyl-5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46846899
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name1-[[4-[5-(4-butyl-5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C26H26N4O4/c1-2-3-9-21-22(28-33-23(21)18-7-5-4-6-8-18)25-27-24(29-34-25)19-12-10-17(11-13-19)14-30-15-20(16-30)26(31)32/h4-8,10-13,20H,2-3,9,14-16H2,1H3,(H,31,32)
InChIKeyLFGUWCCYLFPFKJ-UHFFFAOYSA-N
XLogP4.92
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.92
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-butyl-5-phenyl-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-butyl-5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 46846899) is 1-[[4-[5-(4-butyl-5-phenyl-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-butyl-5-phenyl-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-butyl-5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1.
What is the InChIKey of 1-[[4-[5-(4-butyl-5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is LFGUWCCYLFPFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-2-3-9-21-22(28-33-23(21)18-7-5-4-6-8-18)25-27-24(29-34-25)19-12-10-17(11-13-19)14-30-15-20(16-30)26(31)32/h4-8,10-13,20H,2-3,9,14-16H2,1H3,(H,31,32).
What are the key properties of 1-[[4-[5-(4-butyl-5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-butyl-5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-butyl-5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46846899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).