2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C22H16F3N3O2S2 — CID 44957887

About 2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 44957887) has the molecular formula C22H16F3N3O2S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 44957887
• Molecular Formula: C22H16F3N3O2S2
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.06
• IUPAC Name: 2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(COc1ccc2ccccc2c1)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1
• InChI: InChI=1S/C22H16F3N3O2S2/c23-22(24,25)17-8-5-14(6-9-17)13-31-21-28-27-20(32-21)26-19(29)12-30-18-10-7-15-3-1-2-4-16(15)11-18/h1-11H,12-13H2,(H,26,27,29)
• InChIKey: JMISEBFTZWDBIE-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 44957887) is 2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(COc1ccc2ccccc2c1)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1.

What is the InChIKey of 2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is JMISEBFTZWDBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S2/c23-22(24,25)17-8-5-14(6-9-17)13-31-21-28-27-20(32-21)26-19(29)12-30-18-10-7-15-3-1-2-4-16(15)11-18/h1-11H,12-13H2,(H,26,27,29).

What are the key properties of 2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 475.52 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 44957887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).