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

C23H28N4O4 — CID 46846913

IUPAC1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1CC(C)C
InChIInChI=1S/C23H28N4O4/c1-4-5-18-19(10-14(2)3)30-25-20(18)22-24-21(26-31-22)16-8-6-15(7-9-16)11-27-12-17(13-27)23(28)29/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,28,29)
InChIKeySDVLOQHJJPNZLT-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.06
Rot. Bonds9

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

1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46846913) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46846913
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1CC(C)C
InChIInChI=1S/C23H28N4O4/c1-4-5-18-19(10-14(2)3)30-25-20(18)22-24-21(26-31-22)16-8-6-15(7-9-16)11-27-12-17(13-27)23(28)29/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,28,29)
InChIKeySDVLOQHJJPNZLT-UHFFFAOYSA-N
XLogP4.06
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 46846913) is 1-[[4-[5-[5-(2-methylpropyl)-4-propyl-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-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1CC(C)C.
What is the InChIKey of 1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is SDVLOQHJJPNZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-4-5-18-19(10-14(2)3)30-25-20(18)22-24-21(26-31-22)16-8-6-15(7-9-16)11-27-12-17(13-27)23(28)29/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,28,29).
What are the key properties of 1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[5-(2-methylpropyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46846913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).