5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole

C₁₅H₁₈ClFN₄S — CID 51075593

About 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole

5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole (PubChem CID 51075593) has the molecular formula C₁₅H₁₈ClFN₄S and a molecular weight of 340.86 g/mol. Its IUPAC name is 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole.

Molecular Properties

• Compound Name: 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole
• PubChem CID: 51075593
• Molecular Formula: C₁₅H₁₈ClFN₄S
• Molecular Weight: 340.86 g/mol
• Exact Mass: 340.09
• IUPAC Name: 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole
• SMILES: Fc1ccc(CN2CCCN(Cc3nnsc3Cl)CC2)cc1
• InChI: InChI=1S/C15H18ClFN4S/c16-15-14(18-19-22-15)11-21-7-1-6-20(8-9-21)10-12-2-4-13(17)5-3-12/h2-5H,1,6-11H2
• InChIKey: PIEJCMLHSFEUQY-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.86
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?

The IUPAC name of 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole (CID 51075593) is 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole.

What is the SMILES notation for 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?

The canonical SMILES for 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole is Fc1ccc(CN2CCCN(Cc3nnsc3Cl)CC2)cc1.

What is the InChIKey of 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?

The InChIKey is PIEJCMLHSFEUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4S/c16-15-14(18-19-22-15)11-21-7-1-6-20(8-9-21)10-12-2-4-13(17)5-3-12/h2-5H,1,6-11H2.

What are the key properties of 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole?

5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole has a molecular weight of 340.86 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole is sourced from PubChem (CID 51075593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51075593 — identifiers, structure, computed properties (public domain)

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