N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide

C21H21Br2N3OS — CID 98193151

IUPACN-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide
SMILESCC[C@]1(C)N=C(SCC(=O)Nc2ccc(Br)c(C)c2)C(c2ccc(Br)cc2)=N1
InChIInChI=1S/C21H21Br2N3OS/c1-4-21(3)25-19(14-5-7-15(22)8-6-14)20(26-21)28-12-18(27)24-16-9-10-17(23)13(2)11-16/h5-11H,4,12H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyBRZKKRLFVAGLJE-NRFANRHFSA-N
MW523.29 g/mol
LogP6.22
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide

N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide (PubChem CID 98193151) has the molecular formula C21H21Br2N3OS and a molecular weight of 523.29 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide
PubChem CID98193151
Molecular FormulaC21H21Br2N3OS
Molecular Weight523.29 g/mol
Exact Mass520.98
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide
SMILESCC[C@]1(C)N=C(SCC(=O)Nc2ccc(Br)c(C)c2)C(c2ccc(Br)cc2)=N1
InChIInChI=1S/C21H21Br2N3OS/c1-4-21(3)25-19(14-5-7-15(22)8-6-14)20(26-21)28-12-18(27)24-16-9-10-17(23)13(2)11-16/h5-11H,4,12H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyBRZKKRLFVAGLJE-NRFANRHFSA-N
XLogP6.22
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.29
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 22428883
2-[(2R)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 98193222
N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126176660
2-[[2-(4-bromophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 46246985
2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 22428848
N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428834
2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 50765824
N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide
CID 53366935
2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 22428876
N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
CID 22428706
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 92645312
N-(4-bromo-3-methylphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5144600

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide (CID 98193151) is N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide is CC[C@]1(C)N=C(SCC(=O)Nc2ccc(Br)c(C)c2)C(c2ccc(Br)cc2)=N1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide?
The InChIKey is BRZKKRLFVAGLJE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21Br2N3OS/c1-4-21(3)25-19(14-5-7-15(22)8-6-14)20(26-21)28-12-18(27)24-16-9-10-17(23)13(2)11-16/h5-11H,4,12H2,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide?
N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide has a molecular weight of 523.29 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide is sourced from PubChem (CID 98193151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).