N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide

C21H21BrN4O2S — CID 55767153

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCSc1nccn1-c1ccc(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C21H21BrN4O2S/c1-14-12-16(22)6-9-18(14)24-19(27)13-25(2)20(28)15-4-7-17(8-5-15)26-11-10-23-21(26)29-3/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyMEPCTWRTDJIPKS-UHFFFAOYSA-N
MW473.40 g/mol
LogP4.38
Rot. Bonds6

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide (PubChem CID 55767153) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide
PubChem CID55767153
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCSc1nccn1-c1ccc(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C21H21BrN4O2S/c1-14-12-16(22)6-9-18(14)24-19(27)13-25(2)20(28)15-4-7-17(8-5-15)26-11-10-23-21(26)29-3/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyMEPCTWRTDJIPKS-UHFFFAOYSA-N
XLogP4.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-ethoxy-N-methyl-4-propoxybenzamide
CID 27761573
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 26904812
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 8698305
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-methoxy-N-methylpyridine-3-carboxamide
CID 134034240
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide
CID 55757786
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 27761598
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 26904815
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 46636324
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-N-methylthiophene-2-carboxamide
CID 26678374
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,6-dichloro-N-methylpyridine-2-carboxamide
CID 26904882

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide (CID 55767153) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide is CSc1nccn1-c1ccc(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide?
The InChIKey is MEPCTWRTDJIPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-14-12-16(22)6-9-18(14)24-19(27)13-25(2)20(28)15-4-7-17(8-5-15)26-11-10-23-21(26)29-3/h4-12H,13H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide has a molecular weight of 473.40 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-4-(2-methylsulfanylimidazol-1-yl)benzamide is sourced from PubChem (CID 55767153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).