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

C24H21N3O4S — CID 57400137

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

1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 57400137) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 57400137
• Molecular Formula: C24H21N3O4S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.13
• IUPAC Name: 1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: Cc1cccc(Oc2ccc(-c3nc(-c4csc(CN5CC(C(=O)O)C5)c4)no3)cc2)c1
• InChI: InChI=1S/C24H21N3O4S/c1-15-3-2-4-20(9-15)30-19-7-5-16(6-8-19)23-25-22(26-31-23)17-10-21(32-14-17)13-27-11-18(12-27)24(28)29/h2-10,14,18H,11-13H2,1H3,(H,28,29)
• InChIKey: GIHPQDVYSVBQIQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 57400137) is 1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is Cc1cccc(Oc2ccc(-c3nc(-c4csc(CN5CC(C(=O)O)C5)c4)no3)cc2)c1.

What is the InChIKey of 1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is GIHPQDVYSVBQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-15-3-2-4-20(9-15)30-19-7-5-16(6-8-19)23-25-22(26-31-23)17-10-21(32-14-17)13-27-11-18(12-27)24(28)29/h2-10,14,18H,11-13H2,1H3,(H,28,29).

What are the key properties of 1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?

1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 447.52 g/mol, XLogP of 5.08, 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-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57400137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).