N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C26H23Cl2N3O3S2 — CID 59768238

IUPACN-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCNS(=O)(=O)c1cccc(CN(Cc2ccccc2)C(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)c1
InChIInChI=1S/C26H23Cl2N3O3S2/c1-29-36(33,34)20-10-5-9-19(13-20)16-31(15-18-7-3-2-4-8-18)26(32)24-17-35-25(30-24)14-21-22(27)11-6-12-23(21)28/h2-13,17,29H,14-16H2,1H3
InChIKeyITPDRRFMKOCSSA-UHFFFAOYSA-N
MW560.53 g/mol
LogP5.79
Rot. Bonds9

About N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 59768238) has the molecular formula C26H23Cl2N3O3S2 and a molecular weight of 560.53 g/mol. Its IUPAC name is N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID59768238
Molecular FormulaC26H23Cl2N3O3S2
Molecular Weight560.53 g/mol
Exact Mass559.06
IUPAC NameN-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCNS(=O)(=O)c1cccc(CN(Cc2ccccc2)C(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)c1
InChIInChI=1S/C26H23Cl2N3O3S2/c1-29-36(33,34)20-10-5-9-19(13-20)16-31(15-18-7-3-2-4-8-18)26(32)24-17-35-25(30-24)14-21-22(27)11-6-12-23(21)28/h2-13,17,29H,14-16H2,1H3
InChIKeyITPDRRFMKOCSSA-UHFFFAOYSA-N
XLogP5.79
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 59768238) is N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is CNS(=O)(=O)c1cccc(CN(Cc2ccccc2)C(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)c1.
What is the InChIKey of N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ITPDRRFMKOCSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S2/c1-29-36(33,34)20-10-5-9-19(13-20)16-31(15-18-7-3-2-4-8-18)26(32)24-17-35-25(30-24)14-21-22(27)11-6-12-23(21)28/h2-13,17,29H,14-16H2,1H3.
What are the key properties of N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 560.53 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59768238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).