2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide

C17H13BrClN3O2S — CID 2192154

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H13BrClN3O2S/c18-13-9-12(6-7-14(13)19)20-15(23)10-25-17-22-21-16(24-17)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,20,23)
InChIKeyBUNHPJUDROCFNA-UHFFFAOYSA-N
MW438.73 g/mol
LogP4.81
Rot. Bonds6

About 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide (PubChem CID 2192154) has the molecular formula C17H13BrClN3O2S and a molecular weight of 438.73 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide
PubChem CID2192154
Molecular FormulaC17H13BrClN3O2S
Molecular Weight438.73 g/mol
Exact Mass436.96
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H13BrClN3O2S/c18-13-9-12(6-7-14(13)19)20-15(23)10-25-17-22-21-16(24-17)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,20,23)
InChIKeyBUNHPJUDROCFNA-UHFFFAOYSA-N
XLogP4.81
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.73
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126013956
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7994747
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3943131
N-(3-bromo-4-chlorophenyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126026299
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 1147417
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 102630188
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1162761
ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 1114546
N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060549
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7420135
N-(3-chlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1298857
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7994614

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide (CID 2192154) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide is O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide?
The InChIKey is BUNHPJUDROCFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O2S/c18-13-9-12(6-7-14(13)19)20-15(23)10-25-17-22-21-16(24-17)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,20,23).
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide has a molecular weight of 438.73 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide is sourced from PubChem (CID 2192154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).