N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

C22H29N3O3S — CID 51647787

IUPACN-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCCc1ccc([C@@H](CNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)N(C)C)cc1
InChIInChI=1S/C22H29N3O3S/c1-4-17-6-8-18(9-7-17)21(24(2)3)16-23-22(26)19-10-12-20(13-11-19)25-14-5-15-29(25,27)28/h6-13,21H,4-5,14-16H2,1-3H3,(H,23,26)/t21-/m1/s1
InChIKeyXVZSHETUZVZWLP-OAQYLSRUSA-N
MW415.56 g/mol
LogP2.82
Rot. Bonds7

About N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 51647787) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID51647787
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCCc1ccc([C@@H](CNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)N(C)C)cc1
InChIInChI=1S/C22H29N3O3S/c1-4-17-6-8-18(9-7-17)21(24(2)3)16-23-22(26)19-10-12-20(13-11-19)25-14-5-15-29(25,27)28/h6-13,21H,4-5,14-16H2,1-3H3,(H,23,26)/t21-/m1/s1
InChIKeyXVZSHETUZVZWLP-OAQYLSRUSA-N
XLogP2.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethylbenzamide
CID 51246187
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(methylamino)propyl]benzamide
CID 120829578
(4-ethylphenyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 134030266
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 24646474
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 40860018
N-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 20937866
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide
CID 55693771
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzamide
CID 31960352
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 9404185
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methyl-N-(2-methylpropyl)benzamide
CID 134058834
4-(tert-butylsulfamoyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzamide
CID 24640211
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 24547721

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (CID 51647787) is N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is CCc1ccc([C@@H](CNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)N(C)C)cc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is XVZSHETUZVZWLP-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-4-17-6-8-18(9-7-17)21(24(2)3)16-23-22(26)19-10-12-20(13-11-19)25-14-5-15-29(25,27)28/h6-13,21H,4-5,14-16H2,1-3H3,(H,23,26)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 415.56 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 51647787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).