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

C24H21N3O3S — CID 11977819

IUPAC1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(-c3noc(-c4ccc(Cc5ccccc5)cc4)n3)cs2)C1
InChIInChI=1S/C24H21N3O3S/c28-24(29)20-12-27(13-20)14-21-11-19(15-31-21)22-25-23(30-26-22)18-8-6-17(7-9-18)10-16-4-2-1-3-5-16/h1-9,11,15,20H,10,12-14H2,(H,28,29)
InChIKeyRTUWUIZUMVTYIW-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.57
Rot. Bonds7

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

1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 11977819) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID11977819
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(-c3noc(-c4ccc(Cc5ccccc5)cc4)n3)cs2)C1
InChIInChI=1S/C24H21N3O3S/c28-24(29)20-12-27(13-20)14-21-11-19(15-31-21)22-25-23(30-26-22)18-8-6-17(7-9-18)10-16-4-2-1-3-5-16/h1-9,11,15,20H,10,12-14H2,(H,28,29)
InChIKeyRTUWUIZUMVTYIW-UHFFFAOYSA-N
XLogP4.57
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57396699
1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57400137
1-[[4-[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 10430548
1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 68522964
1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
CID 25123396
1-[[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846820
1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846907
1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846904
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid
CID 68524488
1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 140570713
1-[[4-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid
CID 162427300

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 11977819) is 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cc(-c3noc(-c4ccc(Cc5ccccc5)cc4)n3)cs2)C1.
What is the InChIKey of 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is RTUWUIZUMVTYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c28-24(29)20-12-27(13-20)14-21-11-19(15-31-21)22-25-23(30-26-22)18-8-6-17(7-9-18)10-16-4-2-1-3-5-16/h1-9,11,15,20H,10,12-14H2,(H,28,29).
What are the key properties of 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 431.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11977819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).