N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

C26H33FN8O2S — CID 123776091

About N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (PubChem CID 123776091) has the molecular formula C26H33FN8O2S and a molecular weight of 540.67 g/mol. Its IUPAC name is N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
• PubChem CID: 123776091
• Molecular Formula: C26H33FN8O2S
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
• SMILES: CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCC/N=C/C=C(NN)NN)c(C)c2)s1
• InChI: InChI=1S/C26H33FN8O2S/c1-4-5-13-35(25(36)20-8-6-7-9-21(20)27)26-34-33-24(38-26)19-15-17(2)23(18(3)16-19)37-14-12-30-11-10-22(31-28)32-29/h6-11,15-16,31-32H,4-5,12-14,28-29H2,1-3H3/b30-11+
• InChIKey: UJQZCZATGYVIOH-KNBZMSCYSA-N
• XLogP: 3.63
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?

The IUPAC name of N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (CID 123776091) is N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.

What is the SMILES notation for N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?

The canonical SMILES for N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCC/N=C/C=C(NN)NN)c(C)c2)s1.

What is the InChIKey of N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?

The InChIKey is UJQZCZATGYVIOH-KNBZMSCYSA-N. The full InChI is InChI=1S/C26H33FN8O2S/c1-4-5-13-35(25(36)20-8-6-7-9-21(20)27)26-34-33-24(38-26)19-15-17(2)23(18(3)16-19)37-14-12-30-11-10-22(31-28)32-29/h6-11,15-16,31-32H,4-5,12-14,28-29H2,1-3H3/b30-11+.

What are the key properties of N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?

N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide has a molecular weight of 540.67 g/mol, XLogP of 3.63, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 123776091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).