2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

C23H28N2O4S — CID 4798626

IUPAC2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESO=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C23H28N2O4S/c26-20(24-5-6-25-21(27)14-30-22(25)28)13-29-19-3-1-18(2-4-19)23-10-15-7-16(11-23)9-17(8-15)12-23/h1-4,15-17H,5-14H2,(H,24,26)
InChIKeyXOEDNYLCOWELIV-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.34
Rot. Bonds7

About 2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (PubChem CID 4798626) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
PubChem CID4798626
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESO=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C23H28N2O4S/c26-20(24-5-6-25-21(27)14-30-22(25)28)13-29-19-3-1-18(2-4-19)23-10-15-7-16(11-23)9-17(8-15)12-23/h1-4,15-17H,5-14H2,(H,24,26)
InChIKeyXOEDNYLCOWELIV-UHFFFAOYSA-N
XLogP3.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791424
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methoxybenzoate
CID 2091957
2-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 63679671
2-[4-(1-adamantyl)phenoxy]-N-[2-[2-[2-[2-[4-(3-oxobutyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 126668079
2-[4-(1-adamantyl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 4071679
1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108885364
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7775542
N-[2-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 2921835
3-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
CID 43470811
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508206
[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]phenyl] sulfamate
CID 24811561
N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 110719111

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (CID 4798626) is 2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)NCCN1C(=O)CSC1=O.
What is the InChIKey of 2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The InChIKey is XOEDNYLCOWELIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c26-20(24-5-6-25-21(27)14-30-22(25)28)13-29-19-3-1-18(2-4-19)23-10-15-7-16(11-23)9-17(8-15)12-23/h1-4,15-17H,5-14H2,(H,24,26).
What are the key properties of 2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide has a molecular weight of 428.55 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is sourced from PubChem (CID 4798626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).