3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide

C22H24N2O3S — CID 55542327

IUPAC3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
SMILESCC(C)c1ccc(C(C)NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)cc1
InChIInChI=1S/C22H24N2O3S/c1-14(2)17-7-9-18(10-8-17)15(3)23-21(26)19-6-4-5-16(11-19)12-24-20(25)13-28-22(24)27/h4-11,14-15H,12-13H2,1-3H3,(H,23,26)
InChIKeyACRRWPICOADABU-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.50
Rot. Bonds6

About 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide

3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide (PubChem CID 55542327) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
PubChem CID55542327
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
SMILESCC(C)c1ccc(C(C)NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)cc1
InChIInChI=1S/C22H24N2O3S/c1-14(2)17-7-9-18(10-8-17)15(3)23-21(26)19-6-4-5-16(11-19)12-24-20(25)13-28-22(24)27/h4-11,14-15H,12-13H2,1-3H3,(H,23,26)
InChIKeyACRRWPICOADABU-UHFFFAOYSA-N
XLogP4.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride
CID 119587264
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120654281
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9218396
4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4160206
3-[[3-(6-propan-2-yl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 55674090
N-(4-bromophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36704293
N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 119570514
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 36714452
N-(2,4-dichlorophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36709848
N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 47031424
4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 142502397

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide?
The IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide (CID 55542327) is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide?
The canonical SMILES for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide is CC(C)c1ccc(C(C)NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)cc1.
What is the InChIKey of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide?
The InChIKey is ACRRWPICOADABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-14(2)17-7-9-18(10-8-17)15(3)23-21(26)19-6-4-5-16(11-19)12-24-20(25)13-28-22(24)27/h4-11,14-15H,12-13H2,1-3H3,(H,23,26).
What are the key properties of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide?
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide has a molecular weight of 396.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 55542327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).