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

C27H28N2O2S — CID 28633120

IUPACN-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H28N2O2S/c1-19-8-10-22(11-9-19)20(2)28-26(31)23-12-14-24(15-13-23)27-29(25(30)18-32-27)17-16-21-6-4-3-5-7-21/h3-15,20,27H,16-18H2,1-2H3,(H,28,31)/t20-,27+/m0/s1
InChIKeyXPCHVEIYBCNNBK-CCLHPLFOSA-N
MW444.60 g/mol
LogP5.30
Rot. Bonds7

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

N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (PubChem CID 28633120) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
PubChem CID28633120
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC NameN-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H28N2O2S/c1-19-8-10-22(11-9-19)20(2)28-26(31)23-12-14-24(15-13-23)27-29(25(30)18-32-27)17-16-21-6-4-3-5-7-21/h3-15,20,27H,16-18H2,1-2H3,(H,28,31)/t20-,27+/m0/s1
InChIKeyXPCHVEIYBCNNBK-CCLHPLFOSA-N
XLogP5.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 94018455
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-[(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-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]benzamide
CID 92675049
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100561810
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 92672179
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 92672177
N-(2-methoxyethyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 3149481
4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 3831558

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (CID 28633120) is N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The canonical SMILES for N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-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)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The InChIKey is XPCHVEIYBCNNBK-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-19-8-10-22(11-9-19)20(2)28-26(31)23-12-14-24(15-13-23)27-29(25(30)18-32-27)17-16-21-6-4-3-5-7-21/h3-15,20,27H,16-18H2,1-2H3,(H,28,31)/t20-,27+/m0/s1.
What are the key properties of N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide has a molecular weight of 444.60 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylphenyl)ethyl]-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide is sourced from PubChem (CID 28633120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).