N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide

C16H15BrN4OS — CID 31374291

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide
SMILESCN(CC(=O)Nc1cccc2nsnc12)Cc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN4OS/c1-21(9-11-5-7-12(17)8-6-11)10-15(22)18-13-3-2-4-14-16(13)20-23-19-14/h2-8H,9-10H2,1H3,(H,18,22)
InChIKeyLCDADGWMPIQOCI-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.52
Rot. Bonds5

About N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide

N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide (PubChem CID 31374291) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide
PubChem CID31374291
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide
SMILESCN(CC(=O)Nc1cccc2nsnc12)Cc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN4OS/c1-21(9-11-5-7-12(17)8-6-11)10-15(22)18-13-3-2-4-14-16(13)20-23-19-14/h2-8H,9-10H2,1H3,(H,18,22)
InChIKeyLCDADGWMPIQOCI-UHFFFAOYSA-N
XLogP3.52
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-aminoethyl(methyl)amino]-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 55103464
2-[(4-bromophenyl)methyl-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 2657308
2-[(4-bromophenyl)methyl-methylamino]-N-(2-ethylphenyl)acetamide
CID 9039948
2-[(4-bromophenyl)methyl-methylamino]-N-(3-chloro-2-methylphenyl)acetamide
CID 2657306
methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9040291
2-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)acetamide
CID 2657318
2-[(4-bromophenyl)methyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 9221968
N-(2,1,3-benzothiadiazol-4-yl)-5-(4-bromophenyl)furan-2-carboxamide
CID 1372159
2-[(4-bromophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2698726
2-[(4-bromophenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253204
2-[(4-aminophenyl)methyl-methylamino]-N-(4-bromophenyl)acetamide
CID 43458291
2-[(4-bromophenyl)methyl-methylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 18078781

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide (CID 31374291) is N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide is CN(CC(=O)Nc1cccc2nsnc12)Cc1ccc(Br)cc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide?
The InChIKey is LCDADGWMPIQOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c1-21(9-11-5-7-12(17)8-6-11)10-15(22)18-13-3-2-4-14-16(13)20-23-19-14/h2-8H,9-10H2,1H3,(H,18,22).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide has a molecular weight of 391.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 31374291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).