2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine

C23H27F2N5O2S — CID 59193001

About 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine

2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine (PubChem CID 59193001) has the molecular formula C23H27F2N5O2S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine.

Molecular Properties

• Compound Name: 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine
• PubChem CID: 59193001
• Molecular Formula: C23H27F2N5O2S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.19
• IUPAC Name: 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine
• SMILES: CON/C(N)=N/CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(C)C
• InChI: InChI=1S/C23H27F2N5O2S/c1-15(2)21(31)30-23(16-8-5-4-6-9-16,12-7-13-27-22(26)29-32-3)33-20(28-30)18-14-17(24)10-11-19(18)25/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H3,26,27,29)
• InChIKey: JQRYPZKSXMCIFI-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine?

The IUPAC name of 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine (CID 59193001) is 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine.

What is the SMILES notation for 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine?

The canonical SMILES for 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine is CON/C(N)=N/CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(C)C.

What is the InChIKey of 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine?

The InChIKey is JQRYPZKSXMCIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O2S/c1-15(2)21(31)30-23(16-8-5-4-6-9-16,12-7-13-27-22(26)29-32-3)33-20(28-30)18-14-17(24)10-11-19(18)25/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H3,26,27,29).

What are the key properties of 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine?

2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine has a molecular weight of 475.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine is sourced from PubChem (CID 59193001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).