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

C26H32N2O5S — CID 46261079

IUPAC4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)NCCCOC(C)C)cc2)C1=O
InChIInChI=1S/C26H32N2O5S/c1-17(2)33-14-6-13-27-25(29)22-11-8-21(9-12-22)16-28-26(30)20(5)24(34(28,31)32)23-10-7-18(3)19(4)15-23/h7-12,15,17H,6,13-14,16H2,1-5H3,(H,27,29)
InChIKeyDHEWSDNKRVOLOB-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.95
Rot. Bonds9

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

4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide (PubChem CID 46261079) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide.

Molecular Properties

Compound Name4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide
PubChem CID46261079
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)NCCCOC(C)C)cc2)C1=O
InChIInChI=1S/C26H32N2O5S/c1-17(2)33-14-6-13-27-25(29)22-11-8-21(9-12-22)16-28-26(30)20(5)24(34(28,31)32)23-10-7-18(3)19(4)15-23/h7-12,15,17H,6,13-14,16H2,1-5H3,(H,27,29)
InChIKeyDHEWSDNKRVOLOB-UHFFFAOYSA-N
XLogP3.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-methylphenyl)methyl]benzamide
CID 46338167
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-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
CID 50790852
4-methyl-N-(3-propan-2-yloxypropyl)benzamide
CID 58973544
N-(2,4-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790892
N-cyclohexyl-4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790928
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 49014961
2-benzyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 31306194
3,5-dimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 54385024
2,4-dimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 56920695
4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 46373351

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-(3-propan-2-yloxypropyl)benzamide?
The IUPAC name of 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) is 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-propan-2-yloxypropyl)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-(3-propan-2-yloxypropyl)benzamide?
The canonical SMILES for 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide is CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)NCCCOC(C)C)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-(3-propan-2-yloxypropyl)benzamide?
The InChIKey is DHEWSDNKRVOLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-17(2)33-14-6-13-27-25(29)22-11-8-21(9-12-22)16-28-26(30)20(5)24(34(28,31)32)23-10-7-18(3)19(4)15-23/h7-12,15,17H,6,13-14,16H2,1-5H3,(H,27,29).
What are the key properties of 4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide?
4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide has a molecular weight of 484.62 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-propan-2-yloxypropyl)benzamide is sourced from PubChem (CID 46261079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).