N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide

C18H18BrN5O2S2 — CID 24579555

IUPACN-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESO=C(CSc1nncn1CCc1cccs1)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C18H18BrN5O2S2/c19-14-5-1-2-6-15(14)22-16(25)10-20-17(26)11-28-18-23-21-12-24(18)8-7-13-4-3-9-27-13/h1-6,9,12H,7-8,10-11H2,(H,20,26)(H,22,25)
InChIKeyRBOZESJCSNKOOO-UHFFFAOYSA-N
MW480.41 g/mol
LogP3.19
Rot. Bonds9

About N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide

N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (PubChem CID 24579555) has the molecular formula C18H18BrN5O2S2 and a molecular weight of 480.41 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
PubChem CID24579555
Molecular FormulaC18H18BrN5O2S2
Molecular Weight480.41 g/mol
Exact Mass479.01
IUPAC NameN-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESO=C(CSc1nncn1CCc1cccs1)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C18H18BrN5O2S2/c19-14-5-1-2-6-15(14)22-16(25)10-20-17(26)11-28-18-23-21-12-24(18)8-7-13-4-3-9-27-13/h1-6,9,12H,7-8,10-11H2,(H,20,26)(H,22,25)
InChIKeyRBOZESJCSNKOOO-UHFFFAOYSA-N
XLogP3.19
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282883
N-(4-bromo-2-chlorophenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579593
N-(2-ethoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51294511
N-(2-bromophenyl)-2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 24559295
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579598
N-(2-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2340829
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579519
N-(3-phenylmethoxypropyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579600
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579599
N-cyclooctyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282895
ethyl 4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 134010901
1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24579581

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (CID 24579555) is N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is O=C(CSc1nncn1CCc1cccs1)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The InChIKey is RBOZESJCSNKOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S2/c19-14-5-1-2-6-15(14)22-16(25)10-20-17(26)11-28-18-23-21-12-24(18)8-7-13-4-3-9-27-13/h1-6,9,12H,7-8,10-11H2,(H,20,26)(H,22,25).
What are the key properties of N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide has a molecular weight of 480.41 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 24579555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).