2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C22H19N3O3S2 — CID 1032991

About 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 1032991) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 1032991
• Molecular Formula: C22H19N3O3S2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.09
• IUPAC Name: 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1ccccc1OCC(=O)Nc1nnc(SCc2cccc3ccccc23)s1
• InChI: InChI=1S/C22H19N3O3S2/c1-27-18-11-4-5-12-19(18)28-13-20(26)23-21-24-25-22(30-21)29-14-16-9-6-8-15-7-2-3-10-17(15)16/h2-12H,13-14H2,1H3,(H,23,24,26)
• InChIKey: CHONHHZFZOHUEM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 1032991) is 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is COc1ccccc1OCC(=O)Nc1nnc(SCc2cccc3ccccc23)s1.

What is the InChIKey of 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is CHONHHZFZOHUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-27-18-11-4-5-12-19(18)28-13-20(26)23-21-24-25-22(30-21)29-14-16-9-6-8-15-7-2-3-10-17(15)16/h2-12H,13-14H2,1H3,(H,23,24,26).

What are the key properties of 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 1032991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).