1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine

C25H28F2N6O2S — CID 87492836

About 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (PubChem CID 87492836) has the molecular formula C25H28F2N6O2S and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
• PubChem CID: 87492836
• Molecular Formula: C25H28F2N6O2S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.20
• IUPAC Name: 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
• SMILES: C/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(O)C(C)C
• InChI: InChI=1S/C25H28F2N6O2S/c1-16(2)21(34)23(35)33-25(17-8-5-4-6-9-17,12-7-13-30-24(29-3)31-15-28)36-22(32-33)19-14-18(26)10-11-20(19)27/h4-6,8-11,14,16,21,34H,7,12-13H2,1-3H3,(H2,29,30,31)
• InChIKey: BQRFBCZHAZEULB-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 113.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?

The IUPAC name of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (CID 87492836) is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.

What is the SMILES notation for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?

The canonical SMILES for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is C/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(O)C(C)C.

What is the InChIKey of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?

The InChIKey is BQRFBCZHAZEULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2S/c1-16(2)21(34)23(35)33-25(17-8-5-4-6-9-17,12-7-13-30-24(29-3)31-15-28)36-22(32-33)19-14-18(26)10-11-20(19)27/h4-6,8-11,14,16,21,34H,7,12-13H2,1-3H3,(H2,29,30,31).

What are the key properties of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine has a molecular weight of 514.60 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 87492836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).