3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H20ClN3O2S2 — CID 18864526

About 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18864526) has the molecular formula C20H20ClN3O2S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 18864526
• Molecular Formula: C20H20ClN3O2S2
• Molecular Weight: 433.99 g/mol
• Exact Mass: 433.07
• IUPAC Name: 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCCCOc1cccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)c1
• InChI: InChI=1S/C20H20ClN3O2S2/c1-2-3-11-26-17-6-4-5-15(12-17)18(25)22-19-23-24-20(28-19)27-13-14-7-9-16(21)10-8-14/h4-10,12H,2-3,11,13H2,1H3,(H,22,23,25)
• InChIKey: ZKOJFJOVHPDSKI-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.99
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 18864526) is 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is CCCCOc1cccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)c1.

What is the InChIKey of 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is ZKOJFJOVHPDSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S2/c1-2-3-11-26-17-6-4-5-15(12-17)18(25)22-19-23-24-20(28-19)27-13-14-7-9-16(21)10-8-14/h4-10,12H,2-3,11,13H2,1H3,(H,22,23,25).

What are the key properties of 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 433.99 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18864526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).