N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide

C22H18BrN3OS — CID 45271901

IUPACN-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nccn2-c2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C22H18BrN3OS/c1-15-9-10-19(18(23)13-15)25-21(27)14-28-22-24-11-12-26(22)20-8-4-6-16-5-2-3-7-17(16)20/h2-13H,14H2,1H3,(H,25,27)
InChIKeyHCZXAVPDBQPDIE-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.83
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide

N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide (PubChem CID 45271901) has the molecular formula C22H18BrN3OS and a molecular weight of 452.38 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide
PubChem CID45271901
Molecular FormulaC22H18BrN3OS
Molecular Weight452.38 g/mol
Exact Mass451.04
IUPAC NameN-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nccn2-c2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C22H18BrN3OS/c1-15-9-10-19(18(23)13-15)25-21(27)14-28-22-24-11-12-26(22)20-8-4-6-16-5-2-3-7-17(16)20/h2-13H,14H2,1H3,(H,25,27)
InChIKeyHCZXAVPDBQPDIE-UHFFFAOYSA-N
XLogP5.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide (CID 45271901) is N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide is Cc1ccc(NC(=O)CSc2nccn2-c2cccc3ccccc23)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide?
The InChIKey is HCZXAVPDBQPDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3OS/c1-15-9-10-19(18(23)13-15)25-21(27)14-28-22-24-11-12-26(22)20-8-4-6-16-5-2-3-7-17(16)20/h2-13H,14H2,1H3,(H,25,27).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide?
N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide has a molecular weight of 452.38 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-(1-naphthalen-1-ylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 45271901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).