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

C25H29F2N7OS — CID 87493230

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

1-[3-[3-(2-amino-3-methylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine (PubChem CID 87493230) has the molecular formula C25H29F2N7OS and a molecular weight of 513.62 g/mol. Its IUPAC name is 1-[3-[3-(2-amino-3-methylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[3-[3-(2-amino-3-methylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
• PubChem CID: 87493230
• Molecular Formula: C25H29F2N7OS
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.21
• IUPAC Name: 1-[3-[3-(2-amino-3-methylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
• SMILES: C/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(N)C(C)C
• InChI: InChI=1S/C25H29F2N7OS/c1-16(2)21(29)23(35)34-25(17-8-5-4-6-9-17,12-7-13-31-24(30-3)32-15-28)36-22(33-34)19-14-18(26)10-11-20(19)27/h4-6,8-11,14,16,21H,7,12-13,29H2,1-3H3,(H2,30,31,32)
• InChIKey: YCGOSGVVXHREON-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 118.90 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	513.62
LogP ≤ 5	3.46
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-[3-[3-(2-amino-3-methylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine?

The IUPAC name of 1-[3-[3-(2-amino-3-methylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine (CID 87493230) is 1-[3-[3-(2-amino-3-methylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine.

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

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

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

The InChIKey is YCGOSGVVXHREON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7OS/c1-16(2)21(29)23(35)34-25(17-8-5-4-6-9-17,12-7-13-31-24(30-3)32-15-28)36-22(33-34)19-14-18(26)10-11-20(19)27/h4-6,8-11,14,16,21H,7,12-13,29H2,1-3H3,(H2,30,31,32).

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

1-[3-[3-(2-amino-3-methylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine has a molecular weight of 513.62 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(2-amino-3-methylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 87493230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).