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

C26H32N2O3S2 — CID 70683478

IUPAC1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)c(C(C)C)c2)s1
InChIInChI=1S/C26H32N2O3S2/c1-6-17-9-20(14-28-12-19(13-28)26(29)30)32-24(17)25-27-11-23(33-25)18-7-8-22(31-16(4)5)21(10-18)15(2)3/h7-11,15-16,19H,6,12-14H2,1-5H3,(H,29,30)
InChIKeyIHEPINRNMSOEHR-UHFFFAOYSA-N
MW484.69 g/mol
LogP6.53
Rot. Bonds9

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

1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 70683478) has the molecular formula C26H32N2O3S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID70683478
Molecular FormulaC26H32N2O3S2
Molecular Weight484.69 g/mol
Exact Mass484.19
IUPAC Name1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)c(C(C)C)c2)s1
InChIInChI=1S/C26H32N2O3S2/c1-6-17-9-20(14-28-12-19(13-28)26(29)30)32-24(17)25-27-11-23(33-25)18-7-8-22(31-16(4)5)21(10-18)15(2)3/h7-11,15-16,19H,6,12-14H2,1-5H3,(H,29,30)
InChIKeyIHEPINRNMSOEHR-UHFFFAOYSA-N
XLogP6.53
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 70683478) is 1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)c(C(C)C)c2)s1.
What is the InChIKey of 1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is IHEPINRNMSOEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S2/c1-6-17-9-20(14-28-12-19(13-28)26(29)30)32-24(17)25-27-11-23(33-25)18-7-8-22(31-16(4)5)21(10-18)15(2)3/h7-11,15-16,19H,6,12-14H2,1-5H3,(H,29,30).
What are the key properties of 1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 484.69 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[5-(3-propan-2-yl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70683478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).