N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

C22H28N2O4S — CID 9490187

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-22(2,3)18-7-11-20(12-8-18)28-15-13-23-21(25)17-5-9-19(10-6-17)24-14-4-16-29(24,26)27/h5-12H,4,13-16H2,1-3H3,(H,23,25)
InChIKeyAVOATWKDNDFRNR-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.33
Rot. Bonds6

About N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 9490187) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID9490187
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-22(2,3)18-7-11-20(12-8-18)28-15-13-23-21(25)17-5-9-19(10-6-17)24-14-4-16-29(24,26)27/h5-12H,4,13-16H2,1-3H3,(H,23,25)
InChIKeyAVOATWKDNDFRNR-UHFFFAOYSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 9456726
N-[2-(3-bromophenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55919720
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethylbenzamide
CID 51246187
methyl 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethyl]benzoate
CID 55514544
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55904558
4-(aminomethyl)-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
CID 119271557
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethoxybenzamide
CID 18169101
N-[2-(4-tert-butylphenoxy)ethyl]furan-3-carboxamide
CID 24532323
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 7483201
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzamide
CID 55715963
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(methylamino)propyl]benzamide
CID 120829578
4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide
CID 2225637

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (CID 9490187) is N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is CC(C)(C)c1ccc(OCCNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is AVOATWKDNDFRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-22(2,3)18-7-11-20(12-8-18)28-15-13-23-21(25)17-5-9-19(10-6-17)24-14-4-16-29(24,26)27/h5-12H,4,13-16H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 416.54 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 9490187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).