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

C28H28N2O4S — CID 50790852

IUPAC4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
SMILESCC1=C(c2ccc(C)cc2)S(=O)(=O)N(Cc2ccc(C(=O)NCCCc3ccccc3)cc2)C1=O
InChIInChI=1S/C28H28N2O4S/c1-20-10-14-24(15-11-20)26-21(2)28(32)30(35(26,33)34)19-23-12-16-25(17-13-23)27(31)29-18-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-17H,6,9,18-19H2,1-2H3,(H,29,31)
InChIKeyKGGLXKXVJYCHNE-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.46
Rot. Bonds8

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

4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide (PubChem CID 50790852) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
PubChem CID50790852
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
SMILESCC1=C(c2ccc(C)cc2)S(=O)(=O)N(Cc2ccc(C(=O)NCCCc3ccccc3)cc2)C1=O
InChIInChI=1S/C28H28N2O4S/c1-20-10-14-24(15-11-20)26-21(2)28(32)30(35(26,33)34)19-23-12-16-25(17-13-23)27(31)29-18-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-17H,6,9,18-19H2,1-2H3,(H,29,31)
InChIKeyKGGLXKXVJYCHNE-UHFFFAOYSA-N
XLogP4.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 46338167
N-cyclohexyl-4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790928
2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide
CID 50790898
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
N-(2-ethylphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790862
N-(2,4-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790892
4-(hydroxyamino)-N-(3-phenylpropyl)benzamide
CID 87991193
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
4-amino-N-(3-phenylpropyl)benzamide
CID 10658614
6-(4-methylanilino)-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109160841

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide?
The IUPAC name of 4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide (CID 50790852) is 4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide is CC1=C(c2ccc(C)cc2)S(=O)(=O)N(Cc2ccc(C(=O)NCCCc3ccccc3)cc2)C1=O.
What is the InChIKey of 4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide?
The InChIKey is KGGLXKXVJYCHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-20-10-14-24(15-11-20)26-21(2)28(32)30(35(26,33)34)19-23-12-16-25(17-13-23)27(31)29-18-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-17H,6,9,18-19H2,1-2H3,(H,29,31).
What are the key properties of 4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide?
4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide has a molecular weight of 488.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 50790852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).