2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide

C21H22BrN3OS — CID 22428883

IUPAC2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=NC(C)(C)N=C2c2ccc(Br)cc2)cc1C
InChIInChI=1S/C21H22BrN3OS/c1-13-5-10-17(11-14(13)2)23-18(26)12-27-20-19(24-21(3,4)25-20)15-6-8-16(22)9-7-15/h5-11H,12H2,1-4H3,(H,23,26)
InChIKeyNRZWHGQSXKWZOF-UHFFFAOYSA-N
MW444.40 g/mol
LogP5.38
Rot. Bonds4

About 2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide

2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide (PubChem CID 22428883) has the molecular formula C21H22BrN3OS and a molecular weight of 444.40 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
PubChem CID22428883
Molecular FormulaC21H22BrN3OS
Molecular Weight444.40 g/mol
Exact Mass443.07
IUPAC Name2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=NC(C)(C)N=C2c2ccc(Br)cc2)cc1C
InChIInChI=1S/C21H22BrN3OS/c1-13-5-10-17(11-14(13)2)23-18(26)12-27-20-19(24-21(3,4)25-20)15-6-8-16(22)9-7-15/h5-11H,12H2,1-4H3,(H,23,26)
InChIKeyNRZWHGQSXKWZOF-UHFFFAOYSA-N
XLogP5.38
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide
CID 98193151
N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428834
N-(3,4-dichlorophenyl)-2-(2,2-dimethyl-5-phenylimidazol-4-yl)sulfanylacetamide
CID 22428668
N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide
CID 53366935
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
2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 53366961
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-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
CID 22428706
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
2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 53366930
N-(3,4-dichlorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428871

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide (CID 22428883) is 2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSC2=NC(C)(C)N=C2c2ccc(Br)cc2)cc1C.
What is the InChIKey of 2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is NRZWHGQSXKWZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3OS/c1-13-5-10-17(11-14(13)2)23-18(26)12-27-20-19(24-21(3,4)25-20)15-6-8-16(22)9-7-15/h5-11H,12H2,1-4H3,(H,23,26).
What are the key properties of 2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 444.40 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 22428883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).