N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide

C21H23N3O4S — CID 15487783

IUPACN-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C21H23N3O4S/c1-24(2)15-7-4-13(5-8-15)12-22-19(25)16-10-14(6-9-17(16)28-3)11-18-20(26)23-21(27)29-18/h4-10,18H,11-12H2,1-3H3,(H,22,25)(H,23,26,27)
InChIKeyLSECGHMGLXPYAT-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.59
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide

N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide (PubChem CID 15487783) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide
PubChem CID15487783
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C21H23N3O4S/c1-24(2)15-7-4-13(5-8-15)12-22-19(25)16-10-14(6-9-17(16)28-3)11-18-20(26)23-21(27)29-18/h4-10,18H,11-12H2,1-3H3,(H,22,25)(H,23,26,27)
InChIKeyLSECGHMGLXPYAT-UHFFFAOYSA-N
XLogP2.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide
CID 156614158
N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-5-methylbenzamide
CID 9305214
5-chloro-N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-2-oxoethyl]-2-methoxybenzamide
CID 22418133
5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide
CID 22418104
N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxyphenyl]methyl]-2-methoxy-4-(trifluoromethyl)benzamide
CID 20777453
N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxyphenyl]methyl]-2,6-dimethoxypyridine-3-carboxamide
CID 20777451
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 15871344
sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate
CID 23710452
N-[(4-fluorophenyl)methyl]-2-methoxy-5-[methyl(methylsulfonyl)amino]benzamide
CID 28560777
5-[[4-methoxy-3-[3-(methylamino)propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 58870347
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 2671578
5-(2,4-dioxo-1,3-thiazolidin-5-yl)-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 15426631

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide (CID 15487783) is N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide is COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide?
The InChIKey is LSECGHMGLXPYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-24(2)15-7-4-13(5-8-15)12-22-19(25)16-10-14(6-9-17(16)28-3)11-18-20(26)23-21(27)29-18/h4-10,18H,11-12H2,1-3H3,(H,22,25)(H,23,26,27).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide?
N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide has a molecular weight of 413.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 15487783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).