1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine

C29H36F2N6O2S — CID 87494882

About 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (PubChem CID 87494882) has the molecular formula C29H36F2N6O2S and a molecular weight of 570.71 g/mol. Its IUPAC name is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
• PubChem CID: 87494882
• Molecular Formula: C29H36F2N6O2S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.26
• IUPAC Name: 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-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@@H](OCC(C)C)C(C)C
• InChI: InChI=1S/C29H36F2N6O2S/c1-19(2)17-39-25(20(3)4)27(38)37-29(21-10-7-6-8-11-21,14-9-15-34-28(33-5)35-18-32)40-26(36-37)23-16-22(30)12-13-24(23)31/h6-8,10-13,16,19-20,25H,9,14-15,17H2,1-5H3,(H2,33,34,35)/t25-,29?/m0/s1
• InChIKey: QVMOZJPFYGXGIX-GMMLNUAGSA-N
• XLogP: 5.18
• TPSA: 102.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?

The IUPAC name of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (CID 87494882) is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-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-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?

The canonical SMILES for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-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@@H](OCC(C)C)C(C)C.

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

The InChIKey is QVMOZJPFYGXGIX-GMMLNUAGSA-N. The full InChI is InChI=1S/C29H36F2N6O2S/c1-19(2)17-39-25(20(3)4)27(38)37-29(21-10-7-6-8-11-21,14-9-15-34-28(33-5)35-18-32)40-26(36-37)23-16-22(30)12-13-24(23)31/h6-8,10-13,16,19-20,25H,9,14-15,17H2,1-5H3,(H2,33,34,35)/t25-,29?/m0/s1.

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

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine has a molecular weight of 570.71 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 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-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 87494882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).