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

C28H29N3O4S — CID 57393585

IUPAC1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3C(C)C)cc2)n1
InChIInChI=1S/C28H29N3O4S/c1-4-18-13-22(16-31-14-20(15-31)28(32)33)36-25(18)26-29-27(35-30-26)19-9-11-21(12-10-19)34-24-8-6-5-7-23(24)17(2)3/h5-13,17,20H,4,14-16H2,1-3H3,(H,32,33)
InChIKeyYMRRPAIETNTXMA-UHFFFAOYSA-N
MW503.62 g/mol
LogP6.46
Rot. Bonds9

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

1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 57393585) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID57393585
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3C(C)C)cc2)n1
InChIInChI=1S/C28H29N3O4S/c1-4-18-13-22(16-31-14-20(15-31)28(32)33)36-25(18)26-29-27(35-30-26)19-9-11-21(12-10-19)34-24-8-6-5-7-23(24)17(2)3/h5-13,17,20H,4,14-16H2,1-3H3,(H,32,33)
InChIKeyYMRRPAIETNTXMA-UHFFFAOYSA-N
XLogP6.46
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

CID 10249979
CID 10249979
CID 11501764
CID 11501764
CID 11977818
CID 11977818
CID 11977936
CID 11977936
CID 11977938
CID 11977938
CID 11977939
CID 11977939
CID 11978048
CID 11978048
CID 11978050
CID 11978050
CID 11978162
CID 11978162
CID 11978278
CID 11978278
CID 24986921
CID 24986921
CID 57393586
CID 57393586

Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 57393585) is 1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3C(C)C)cc2)n1.
What is the InChIKey of 1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is YMRRPAIETNTXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-4-18-13-22(16-31-14-20(15-31)28(32)33)36-25(18)26-29-27(35-30-26)19-9-11-21(12-10-19)34-24-8-6-5-7-23(24)17(2)3/h5-13,17,20H,4,14-16H2,1-3H3,(H,32,33).
What are the key properties of 1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 503.62 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[5-[4-(2-propan-2-ylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57393585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).