1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

C24H28N2O3S2 — CID 70683479

IUPAC1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(OC(C)C)c(C)c2)s1
InChIInChI=1S/C24H28N2O3S2/c1-5-16-9-19(13-26-11-18(12-26)24(27)28)30-22(16)21-10-25-23(31-21)17-6-7-20(15(4)8-17)29-14(2)3/h6-10,14,18H,5,11-13H2,1-4H3,(H,27,28)
InChIKeyDIFHMHFQLWIJPW-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.71
Rot. Bonds8

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

1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 70683479) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID70683479
Molecular FormulaC24H28N2O3S2
Molecular Weight456.63 g/mol
Exact Mass456.15
IUPAC Name1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(OC(C)C)c(C)c2)s1
InChIInChI=1S/C24H28N2O3S2/c1-5-16-9-19(13-26-11-18(12-26)24(27)28)30-22(16)21-10-25-23(31-21)17-6-7-20(15(4)8-17)29-14(2)3/h6-10,14,18H,5,11-13H2,1-4H3,(H,27,28)
InChIKeyDIFHMHFQLWIJPW-UHFFFAOYSA-N
XLogP5.71
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 70683479) is 1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(OC(C)C)c(C)c2)s1.
What is the InChIKey of 1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DIFHMHFQLWIJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S2/c1-5-16-9-19(13-26-11-18(12-26)24(27)28)30-22(16)21-10-25-23(31-21)17-6-7-20(15(4)8-17)29-14(2)3/h6-10,14,18H,5,11-13H2,1-4H3,(H,27,28).
What are the key properties of 1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 456.63 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70683479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).