[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone

C27H33FN4OS — CID 4320497

About [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone

[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone (PubChem CID 4320497) has the molecular formula C27H33FN4OS and a molecular weight of 480.65 g/mol. Its IUPAC name is [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone
• PubChem CID: 4320497
• Molecular Formula: C27H33FN4OS
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.24
• IUPAC Name: [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone
• SMILES: CCCCCCc1ccc(C(=O)N2CCCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1
• InChI: InChI=1S/C27H33FN4OS/c1-2-3-4-5-7-21-8-12-23(13-9-21)26(33)31-16-6-17-32(19-18-31)27-29-25(30-34-27)20-22-10-14-24(28)15-11-22/h8-15H,2-7,16-20H2,1H3
• InChIKey: NZRWOGXODJENGO-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone?

The IUPAC name of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone (CID 4320497) is [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone.

What is the SMILES notation for [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone?

The canonical SMILES for [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone is CCCCCCc1ccc(C(=O)N2CCCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1.

What is the InChIKey of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone?

The InChIKey is NZRWOGXODJENGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4OS/c1-2-3-4-5-7-21-8-12-23(13-9-21)26(33)31-16-6-17-32(19-18-31)27-29-25(30-34-27)20-22-10-14-24(28)15-11-22/h8-15H,2-7,16-20H2,1H3.

What are the key properties of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone?

[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone has a molecular weight of 480.65 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone is sourced from PubChem (CID 4320497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).