N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide

C27H28N2O4S — CID 43910156

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H28N2O4S/c1-32-23-13-8-20(16-24(23)33-2)17-28-26(31)21-9-11-22(12-10-21)27-29(25(30)18-34-27)15-14-19-6-4-3-5-7-19/h3-13,16,27H,14-15,17-18H2,1-2H3,(H,28,31)
InChIKeyJOUIXXNTCJWKBB-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.45
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide

N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (PubChem CID 43910156) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
PubChem CID43910156
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H28N2O4S/c1-32-23-13-8-20(16-24(23)33-2)17-28-26(31)21-9-11-22(12-10-21)27-29(25(30)18-34-27)15-14-19-6-4-3-5-7-19/h3-13,16,27H,14-15,17-18H2,1-2H3,(H,28,31)
InChIKeyJOUIXXNTCJWKBB-UHFFFAOYSA-N
XLogP4.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 46772568
N-(2-methoxyethyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 3149481
N-(2-methoxyphenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 42502751
N-(5-chloro-2-methoxyphenyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 5066710
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 21371667
N-[(2-ethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 43915352
N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 126177751
4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 3831558
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]acetamide
CID 3755052
(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 7107838
N-[(2,4-dichlorophenyl)methyl]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 27154665
methyl 4-[[4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
CID 982903

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (CID 43910156) is N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide is COc1ccc(CNC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The InChIKey is JOUIXXNTCJWKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-32-23-13-8-20(16-24(23)33-2)17-28-26(31)21-9-11-22(12-10-21)27-29(25(30)18-34-27)15-14-19-6-4-3-5-7-19/h3-13,16,27H,14-15,17-18H2,1-2H3,(H,28,31).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide has a molecular weight of 476.60 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide is sourced from PubChem (CID 43910156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).