4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C27H26FN3O2S2 — CID 2469636

About 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2469636) has the molecular formula C27H26FN3O2S2 and a molecular weight of 507.66 g/mol. Its IUPAC name is 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 2469636
• Molecular Formula: C27H26FN3O2S2
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.15
• IUPAC Name: 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc2)cc1
• InChI: InChI=1S/C27H26FN3O2S2/c1-27(2,3)21-10-14-23(15-11-21)33-16-18-4-8-20(9-5-18)24(32)29-25-30-31-26(35-25)34-17-19-6-12-22(28)13-7-19/h4-15H,16-17H2,1-3H3,(H,29,30,32)
• InChIKey: CHZRMZUNQSZRJT-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	7.10
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 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 2469636) is 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc2)cc1.

What is the InChIKey of 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is CHZRMZUNQSZRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2S2/c1-27(2,3)21-10-14-23(15-11-21)33-16-18-4-8-20(9-5-18)24(32)29-25-30-31-26(35-25)34-17-19-6-12-22(28)13-7-19/h4-15H,16-17H2,1-3H3,(H,29,30,32).

What are the key properties of 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 507.66 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2469636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).