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

C22H23ClN4O3 — CID 11978281

IUPAC1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)nc3)no2)cc1Cl
InChIInChI=1S/C22H23ClN4O3/c1-13(2)7-14-3-4-15(8-19(14)23)21-25-20(26-30-21)16-5-6-18(24-9-16)12-27-10-17(11-27)22(28)29/h3-6,8-9,13,17H,7,10-12H2,1-2H3,(H,28,29)
InChIKeyZSPPERVMZWWHJO-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.17
Rot. Bonds7

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

1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11978281) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid
PubChem CID11978281
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)nc3)no2)cc1Cl
InChIInChI=1S/C22H23ClN4O3/c1-13(2)7-14-3-4-15(8-19(14)23)21-25-20(26-30-21)16-5-6-18(24-9-16)12-27-10-17(11-27)22(28)29/h3-6,8-9,13,17H,7,10-12H2,1-2H3,(H,28,29)
InChIKeyZSPPERVMZWWHJO-UHFFFAOYSA-N
XLogP4.17
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 11978281) is 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)nc3)no2)cc1Cl.
What is the InChIKey of 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZSPPERVMZWWHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-13(2)7-14-3-4-15(8-19(14)23)21-25-20(26-30-21)16-5-6-18(24-9-16)12-27-10-17(11-27)22(28)29/h3-6,8-9,13,17H,7,10-12H2,1-2H3,(H,28,29).
What are the key properties of 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid?
1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 426.90 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11978281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).