4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide

C27H28N2O2S — CID 92672177

IUPAC4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C27H28N2O2S/c1-18-9-14-24(19(2)15-18)20(3)28-26(31)22-10-12-23(13-11-22)27-29(25(30)17-32-27)16-21-7-5-4-6-8-21/h4-15,20,27H,16-17H2,1-3H3,(H,28,31)/t20-,27+/m1/s1
InChIKeyJHYDFXSHWLCPLT-HRFSGMKKSA-N
MW444.60 g/mol
LogP5.57
Rot. Bonds6

About 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide

4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide (PubChem CID 92672177) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
PubChem CID92672177
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C27H28N2O2S/c1-18-9-14-24(19(2)15-18)20(3)28-26(31)22-10-12-23(13-11-22)27-29(25(30)17-32-27)16-21-7-5-4-6-8-21/h4-15,20,27H,16-17H2,1-3H3,(H,28,31)/t20-,27+/m1/s1
InChIKeyJHYDFXSHWLCPLT-HRFSGMKKSA-N
XLogP5.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide with MolForge

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Related Compounds

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 92672179
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 94018455
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100561810
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 92673208
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]benzamide
CID 92675049
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 94012941
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 46764264
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 133167509
N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 28633120
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-(2-methylpropyl)benzamide
CID 3139076
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methylphenyl)benzamide
CID 1245454
4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100566632

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide (CID 92672177) is 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide is Cc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c(C)c1.
What is the InChIKey of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The InChIKey is JHYDFXSHWLCPLT-HRFSGMKKSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-18-9-14-24(19(2)15-18)20(3)28-26(31)22-10-12-23(13-11-22)27-29(25(30)17-32-27)16-21-7-5-4-6-8-21/h4-15,20,27H,16-17H2,1-3H3,(H,28,31)/t20-,27+/m1/s1.
What are the key properties of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide has a molecular weight of 444.60 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 92672177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).