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

C21H16IN3O2S — CID 4665928

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

N-(4-iodo-2-methylphenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 4665928) has the molecular formula C21H16IN3O2S and a molecular weight of 501.35 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-iodo-2-methylphenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 4665928
• Molecular Formula: C21H16IN3O2S
• Molecular Weight: 501.35 g/mol
• Exact Mass: 501.00
• IUPAC Name: N-(4-iodo-2-methylphenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• SMILES: Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccc3ccccc3c2)o1
• InChI: InChI=1S/C21H16IN3O2S/c1-13-10-17(22)8-9-18(13)23-19(26)12-28-21-25-24-20(27-21)16-7-6-14-4-2-3-5-15(14)11-16/h2-11H,12H2,1H3,(H,23,26)
• InChIKey: XHQFIQIKDMBZQI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.35
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-iodo-2-methylphenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 4665928) is N-(4-iodo-2-methylphenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccc3ccccc3c2)o1.

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

The InChIKey is XHQFIQIKDMBZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16IN3O2S/c1-13-10-17(22)8-9-18(13)23-19(26)12-28-21-25-24-20(27-21)16-7-6-14-4-2-3-5-15(14)11-16/h2-11H,12H2,1H3,(H,23,26).

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

N-(4-iodo-2-methylphenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 501.35 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodo-2-methylphenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4665928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).