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

C18H16BrN3O2S — CID 1147417

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(Br)c1
InChIInChI=1S/C18H16BrN3O2S/c1-12-7-8-15(14(19)9-12)20-16(23)11-25-18-22-21-17(24-18)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyLTRQYMKVKVXRQP-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.46
Rot. Bonds6

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

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide (PubChem CID 1147417) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
PubChem CID1147417
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(Br)c1
InChIInChI=1S/C18H16BrN3O2S/c1-12-7-8-15(14(19)9-12)20-16(23)11-25-18-22-21-17(24-18)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyLTRQYMKVKVXRQP-UHFFFAOYSA-N
XLogP4.46
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1162761
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide
CID 2192154
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5096860
N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060549
N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 135783294
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3943131
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-(4-ethylphenyl)acetamide
CID 7994747
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4267605
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 126115283
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-(2-bromo-4-methylphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide (CID 1147417) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(Br)c1.
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?
The InChIKey is LTRQYMKVKVXRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-12-7-8-15(14(19)9-12)20-16(23)11-25-18-22-21-17(24-18)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,23).
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide has a molecular weight of 418.32 g/mol, XLogP of 4.46, 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-(2-bromo-4-methylphenyl)acetamide is sourced from PubChem (CID 1147417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).