N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide

C21H23N3O2S2 — CID 2124311

About N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide

N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide (PubChem CID 2124311) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide
• PubChem CID: 2124311
• Molecular Formula: C21H23N3O2S2
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.12
• IUPAC Name: N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide
• SMILES: Cc1ccc(CSc2nnc(NC(=O)COc3ccccc3C(C)C)s2)cc1
• InChI: InChI=1S/C21H23N3O2S2/c1-14(2)17-6-4-5-7-18(17)26-12-19(25)22-20-23-24-21(28-20)27-13-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: GAXZVYRIDBTJFE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	5.28
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 N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide (CID 2124311) is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide is Cc1ccc(CSc2nnc(NC(=O)COc3ccccc3C(C)C)s2)cc1.

What is the InChIKey of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide?

The InChIKey is GAXZVYRIDBTJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-14(2)17-6-4-5-7-18(17)26-12-19(25)22-20-23-24-21(28-20)27-13-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,23,25).

What are the key properties of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide?

N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide has a molecular weight of 413.57 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 2124311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).