N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

C21H21BrN4O2S — CID 24503319

IUPACN-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCC(NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccccc1Br
InChIInChI=1S/C21H21BrN4O2S/c1-14(17-5-3-4-6-18(17)22)24-20(28)15-7-9-16(10-8-15)25-19(27)13-29-21-23-11-12-26(21)2/h3-12,14H,13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyZHZFQWMADWAKQU-UHFFFAOYSA-N
MW473.40 g/mol
LogP4.40
Rot. Bonds7

About N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 24503319) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID24503319
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC NameN-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCC(NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccccc1Br
InChIInChI=1S/C21H21BrN4O2S/c1-14(17-5-3-4-6-18(17)22)24-20(28)15-7-9-16(10-8-15)25-19(27)13-29-21-23-11-12-26(21)2/h3-12,14H,13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyZHZFQWMADWAKQU-UHFFFAOYSA-N
XLogP4.40
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide with MolForge

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Related Compounds

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25358395
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
2-(1-methylimidazol-2-yl)sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
CID 46665664
N-(2-methoxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 4878749
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 23987303
N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 670611
N-[4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]phenyl]benzamide
CID 40511037
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide
CID 16599392
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40529460
N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24617939

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (CID 24503319) is N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is CC(NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is ZHZFQWMADWAKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-14(17-5-3-4-6-18(17)22)24-20(28)15-7-9-16(10-8-15)25-19(27)13-29-21-23-11-12-26(21)2/h3-12,14H,13H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 473.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 24503319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).