N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C15H13BrN4O2S — CID 135783294

IUPACN-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccc[nH]3)o2)c(Br)c1
InChIInChI=1S/C15H13BrN4O2S/c1-9-4-5-11(10(16)7-9)18-13(21)8-23-15-20-19-14(22-15)12-3-2-6-17-12/h2-7,17H,8H2,1H3,(H,18,21)
InChIKeyDUGATMXUIYHXFB-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.87
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 135783294) has the molecular formula C15H13BrN4O2S and a molecular weight of 393.27 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID135783294
Molecular FormulaC15H13BrN4O2S
Molecular Weight393.27 g/mol
Exact Mass391.99
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccc[nH]3)o2)c(Br)c1
InChIInChI=1S/C15H13BrN4O2S/c1-9-4-5-11(10(16)7-9)18-13(21)8-23-15-20-19-14(22-15)12-3-2-6-17-12/h2-7,17H,8H2,1H3,(H,18,21)
InChIKeyDUGATMXUIYHXFB-UHFFFAOYSA-N
XLogP3.87
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 26775100
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 1147417
N-(4-methyl-3-sulfamoylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 135734094
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1289761
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7211382
N-(2,4-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4023777
N-(2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1119483
N-(2-bromo-4-nitrophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 21215154
N-(2,5-dimethylphenyl)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3918936
2-[[5-(3-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 92645210
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9361793
N-(2-chlorophenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562337

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 135783294) is N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccc[nH]3)o2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is DUGATMXUIYHXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2S/c1-9-4-5-11(10(16)7-9)18-13(21)8-23-15-20-19-14(22-15)12-3-2-6-17-12/h2-7,17H,8H2,1H3,(H,18,21).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 393.27 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135783294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).