2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

C18H16BrN3O2S — CID 651158

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1
InChIInChI=1S/C18H16BrN3O2S/c1-11-7-12(2)9-13(8-11)20-16(23)10-25-18-22-21-17(24-18)14-5-3-4-6-15(14)19/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyCGJFDDMPXOKTCG-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.85
Rot. Bonds5

About 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 651158) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID651158
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1
InChIInChI=1S/C18H16BrN3O2S/c1-11-7-12(2)9-13(8-11)20-16(23)10-25-18-22-21-17(24-18)14-5-3-4-6-15(14)19/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyCGJFDDMPXOKTCG-UHFFFAOYSA-N
XLogP4.85
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 651158) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is CGJFDDMPXOKTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-11-7-12(2)9-13(8-11)20-16(23)10-25-18-22-21-17(24-18)14-5-3-4-6-15(14)19/h3-9H,10H2,1-2H3,(H,20,23).
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 418.32 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 651158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).