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

C26H31F2N7OS — CID 87493612

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

1-[3-[3-(2-amino-3,3-dimethylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine (PubChem CID 87493612) has the molecular formula C26H31F2N7OS and a molecular weight of 527.65 g/mol. Its IUPAC name is 1-[3-[3-(2-amino-3,3-dimethylbutanoyl)-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-3,3-dimethylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
• PubChem CID: 87493612
• Molecular Formula: C26H31F2N7OS
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.23
• IUPAC Name: 1-[3-[3-(2-amino-3,3-dimethylbutanoyl)-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)C
• InChI: InChI=1S/C26H31F2N7OS/c1-25(2,3)21(30)23(36)35-26(17-9-6-5-7-10-17,13-8-14-32-24(31-4)33-16-29)37-22(34-35)19-15-18(27)11-12-20(19)28/h5-7,9-12,15,21H,8,13-14,30H2,1-4H3,(H2,31,32,33)
• InChIKey: PGKRAFNYXMUTGP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 118.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.85
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-3,3-dimethylbutanoyl)-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-3,3-dimethylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine (CID 87493612) is 1-[3-[3-(2-amino-3,3-dimethylbutanoyl)-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-3,3-dimethylbutanoyl)-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-3,3-dimethylbutanoyl)-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)C.

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

The InChIKey is PGKRAFNYXMUTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7OS/c1-25(2,3)21(30)23(36)35-26(17-9-6-5-7-10-17,13-8-14-32-24(31-4)33-16-29)37-22(34-35)19-15-18(27)11-12-20(19)28/h5-7,9-12,15,21H,8,13-14,30H2,1-4H3,(H2,31,32,33).

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

1-[3-[3-(2-amino-3,3-dimethylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine has a molecular weight of 527.65 g/mol, XLogP of 3.85, 7 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-3,3-dimethylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 87493612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).