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

C26H26N4O4 — CID 46846900

IUPAC1-[[4-[5-[4-(2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C26H26N4O4/c1-16(2)12-21-22(28-33-23(21)18-6-4-3-5-7-18)25-27-24(29-34-25)19-10-8-17(9-11-19)13-30-14-20(15-30)26(31)32/h3-11,16,20H,12-15H2,1-2H3,(H,31,32)
InChIKeyFIQMYTYVSJKMNV-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.77
Rot. Bonds8

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

1-[[4-[5-[4-(2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46846900) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[[4-[5-[4-(2-methylpropyl)-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-(2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46846900
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name1-[[4-[5-[4-(2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C26H26N4O4/c1-16(2)12-21-22(28-33-23(21)18-6-4-3-5-7-18)25-27-24(29-34-25)19-10-8-17(9-11-19)13-30-14-20(15-30)26(31)32/h3-11,16,20H,12-15H2,1-2H3,(H,31,32)
InChIKeyFIQMYTYVSJKMNV-UHFFFAOYSA-N
XLogP4.77
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.77
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-(2-methylpropyl)-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-(2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 46846900) is 1-[[4-[5-[4-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CC(C)Cc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1.
What is the InChIKey of 1-[[4-[5-[4-(2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is FIQMYTYVSJKMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-16(2)12-21-22(28-33-23(21)18-6-4-3-5-7-18)25-27-24(29-34-25)19-10-8-17(9-11-19)13-30-14-20(15-30)26(31)32/h3-11,16,20H,12-15H2,1-2H3,(H,31,32).
What are the key properties of 1-[[4-[5-[4-(2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[4-(2-methylpropyl)-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 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-(2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46846900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).