N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide

C23H26BrN3O2S — CID 53366935

IUPACN-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide
SMILESCCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C23H26BrN3O2S/c1-4-5-13-29-19-11-9-16(10-12-19)21-22(27-23(2,3)26-21)30-15-20(28)25-18-8-6-7-17(24)14-18/h6-12,14H,4-5,13,15H2,1-3H3,(H,25,28)
InChIKeyZLHAZDCCZFAYCR-UHFFFAOYSA-N
MW488.45 g/mol
LogP5.94
Rot. Bonds8

About N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide

N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide (PubChem CID 53366935) has the molecular formula C23H26BrN3O2S and a molecular weight of 488.45 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide
PubChem CID53366935
Molecular FormulaC23H26BrN3O2S
Molecular Weight488.45 g/mol
Exact Mass487.09
IUPAC NameN-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide
SMILESCCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C23H26BrN3O2S/c1-4-5-13-29-19-11-9-16(10-12-19)21-22(27-23(2,3)26-21)30-15-20(28)25-18-8-6-7-17(24)14-18/h6-12,14H,4-5,13,15H2,1-3H3,(H,25,28)
InChIKeyZLHAZDCCZFAYCR-UHFFFAOYSA-N
XLogP5.94
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide
CID 53366916
2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 53366961
2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 53366930
2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 22428883
2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53366978
N-(3-bromophenyl)-4-(4-ethylphenoxy)butanamide
CID 19173838
N-(3-bromophenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7765787
N-(4-bromo-3-methylphenyl)-2-[(2S)-5-(4-bromophenyl)-2-ethyl-2-methylimidazol-4-yl]sulfanylacetamide
CID 98193151
N-(3-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3714641
2-[[2-(4-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 22428579
N-(3-bromophenyl)-2-(2-butoxyanilino)acetamide
CID 54827782
N-(3-bromophenyl)-3-(4-butoxyphenyl)prop-2-enamide
CID 5049931

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide?
The IUPAC name of N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide (CID 53366935) is N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide is CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide?
The InChIKey is ZLHAZDCCZFAYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2S/c1-4-5-13-29-19-11-9-16(10-12-19)21-22(27-23(2,3)26-21)30-15-20(28)25-18-8-6-7-17(24)14-18/h6-12,14H,4-5,13,15H2,1-3H3,(H,25,28).
What are the key properties of N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide?
N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide has a molecular weight of 488.45 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide is sourced from PubChem (CID 53366935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).