N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C23H20IN3O3S — CID 126013347

About N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 126013347) has the molecular formula C23H20IN3O3S and a molecular weight of 545.40 g/mol. Its IUPAC name is N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 126013347
• Molecular Formula: C23H20IN3O3S
• Molecular Weight: 545.40 g/mol
• Exact Mass: 545.03
• IUPAC Name: N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1
• InChI: InChI=1S/C23H20IN3O3S/c1-14-9-18(24)10-15(2)22(14)25-20(28)13-31-23-27-26-21(30-23)12-29-19-8-7-16-5-3-4-6-17(16)11-19/h3-11H,12-13H2,1-2H3,(H,25,28)
• InChIKey: LFNNQYNTMQSLPU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.40
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 126013347) is N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1.

What is the InChIKey of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is LFNNQYNTMQSLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN3O3S/c1-14-9-18(24)10-15(2)22(14)25-20(28)13-31-23-27-26-21(30-23)12-29-19-8-7-16-5-3-4-6-17(16)11-19/h3-11H,12-13H2,1-2H3,(H,25,28).

What are the key properties of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 545.40 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 126013347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).