2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide

C18H16ClN3O2S — CID 60541127

IUPAC2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCc2noc(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-12-6-8-13(9-7-12)20-17(23)11-25-10-16-21-18(24-22-16)14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyJRDRPBCJLHCNPY-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.57
Rot. Bonds6

About 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide

2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 60541127) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID60541127
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCc2noc(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-12-6-8-13(9-7-12)20-17(23)11-25-10-16-21-18(24-22-16)14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyJRDRPBCJLHCNPY-UHFFFAOYSA-N
XLogP4.57
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide (CID 60541127) is 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCc2noc(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is JRDRPBCJLHCNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-12-6-8-13(9-7-12)20-17(23)11-25-10-16-21-18(24-22-16)14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H,20,23).
What are the key properties of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 373.87 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 60541127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).