4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide

C28H28N2O4S — CID 46338167

IUPAC4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)NCc3ccccc3C)cc2)C1=O
InChIInChI=1S/C28H28N2O4S/c1-18-9-12-24(15-20(18)3)26-21(4)28(32)30(35(26,33)34)17-22-10-13-23(14-11-22)27(31)29-16-25-8-6-5-7-19(25)2/h5-15H,16-17H2,1-4H3,(H,29,31)
InChIKeyUTBGYXKECRPAQV-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.65
Rot. Bonds6

About 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide

4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide (PubChem CID 46338167) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
PubChem CID46338167
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)NCc3ccccc3C)cc2)C1=O
InChIInChI=1S/C28H28N2O4S/c1-18-9-12-24(15-20(18)3)26-21(4)28(32)30(35(26,33)34)17-22-10-13-23(14-11-22)27(31)29-16-25-8-6-5-7-19(25)2/h5-15H,16-17H2,1-4H3,(H,29,31)
InChIKeyUTBGYXKECRPAQV-UHFFFAOYSA-N
XLogP4.65
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 46338154
N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 46338153
4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 46261079
4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
CID 50790852
N-(2-ethylphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790862
N-cyclohexyl-4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790928
N-(2,4-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790892
4-[(2,5-dioxoimidazolidin-1-yl)methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 17485480
3-hydroxy-4-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 54940691
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 50815789
4-N-(4-ethylphenyl)-1-N-[(2-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046822
4-N-methyl-1-N-[(2-methylphenyl)methyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 109046812

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide (CID 46338167) is 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide is CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)NCc3ccccc3C)cc2)C1=O.
What is the InChIKey of 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide?
The InChIKey is UTBGYXKECRPAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-18-9-12-24(15-20(18)3)26-21(4)28(32)30(35(26,33)34)17-22-10-13-23(14-11-22)27(31)29-16-25-8-6-5-7-19(25)2/h5-15H,16-17H2,1-4H3,(H,29,31).
What are the key properties of 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide?
4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide has a molecular weight of 488.61 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide is sourced from PubChem (CID 46338167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).