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

C21H22ClN3O2S2 — CID 18864550

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

N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 18864550) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• PubChem CID: 18864550
• Molecular Formula: C21H22ClN3O2S2
• Molecular Weight: 448.01 g/mol
• Exact Mass: 447.08
• IUPAC Name: N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• SMILES: Cc1ccc(C(C)C)c(OCC(=O)Nc2nnc(SCc3ccccc3Cl)s2)c1
• InChI: InChI=1S/C21H22ClN3O2S2/c1-13(2)16-9-8-14(3)10-18(16)27-11-19(26)23-20-24-25-21(29-20)28-12-15-6-4-5-7-17(15)22/h4-10,13H,11-12H2,1-3H3,(H,23,24,26)
• InChIKey: BTOPYTZXXDNYRE-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.01
LogP ≤ 5	5.93
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-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 18864550) is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

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

The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)c(OCC(=O)Nc2nnc(SCc3ccccc3Cl)s2)c1.

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

The InChIKey is BTOPYTZXXDNYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c1-13(2)16-9-8-14(3)10-18(16)27-11-19(26)23-20-24-25-21(29-20)28-12-15-6-4-5-7-17(15)22/h4-10,13H,11-12H2,1-3H3,(H,23,24,26).

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

N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 448.01 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 18864550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).