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

C28H30N2O2S — CID 94018455

IUPACN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C28H30N2O2S/c1-19-9-14-25(20(2)17-19)21(3)29-27(32)23-10-12-24(13-11-23)28-30(26(31)18-33-28)16-15-22-7-5-4-6-8-22/h4-14,17,21,28H,15-16,18H2,1-3H3,(H,29,32)/t21-,28-/m0/s1
InChIKeyLXCLPZLJUUCZHI-KMRXNPHXSA-N
MW458.63 g/mol
LogP5.61
Rot. Bonds7

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

N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (PubChem CID 94018455) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
PubChem CID94018455
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC NameN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C28H30N2O2S/c1-19-9-14-25(20(2)17-19)21(3)29-27(32)23-10-12-24(13-11-23)28-30(26(31)18-33-28)16-15-22-7-5-4-6-8-22/h4-14,17,21,28H,15-16,18H2,1-3H3,(H,29,32)/t21-,28-/m0/s1
InChIKeyLXCLPZLJUUCZHI-KMRXNPHXSA-N
XLogP5.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 92672177
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 92672179
N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 28633120
4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]-N-[(1S)-1-phenylethyl]benzamide
CID 21372044
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 94020279
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
N-(2-methoxyethyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 3149481
methyl 4-[[4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
CID 982903
N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 43910156
N-(4-ethoxyphenyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 5053317
N-(4-iodophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 126118506

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (CID 94018455) is N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide is Cc1ccc([C@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c(C)c1.
What is the InChIKey of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The InChIKey is LXCLPZLJUUCZHI-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-19-9-14-25(20(2)17-19)21(3)29-27(32)23-10-12-24(13-11-23)28-30(26(31)18-33-28)16-15-22-7-5-4-6-8-22/h4-14,17,21,28H,15-16,18H2,1-3H3,(H,29,32)/t21-,28-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide has a molecular weight of 458.63 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide is sourced from PubChem (CID 94018455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).