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

C27H32F2N6O2S — CID 87493921

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

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (PubChem CID 87493921) has the molecular formula C27H32F2N6O2S and a molecular weight of 542.66 g/mol. Its IUPAC name is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-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)-2-methoxy-3,3-dimethylbutanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
• PubChem CID: 87493921
• Molecular Formula: C27H32F2N6O2S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.23
• IUPAC Name: 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-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](OC)C(C)(C)C
• InChI: InChI=1S/C27H32F2N6O2S/c1-26(2,3)22(37-5)24(36)35-27(18-10-7-6-8-11-18,14-9-15-32-25(31-4)33-17-30)38-23(34-35)20-16-19(28)12-13-21(20)29/h6-8,10-13,16,22H,9,14-15H2,1-5H3,(H2,31,32,33)/t22-,27?/m1/s1
• InChIKey: RMOBKKJKEUKCAN-XVPAFAEQSA-N
• XLogP: 4.54
• TPSA: 102.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.54
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)-2-methoxy-3,3-dimethylbutanoyl]-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)-2-methoxy-3,3-dimethylbutanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (CID 87493921) is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-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)-2-methoxy-3,3-dimethylbutanoyl]-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)-2-methoxy-3,3-dimethylbutanoyl]-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](OC)C(C)(C)C.

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

The InChIKey is RMOBKKJKEUKCAN-XVPAFAEQSA-N. The full InChI is InChI=1S/C27H32F2N6O2S/c1-26(2,3)22(37-5)24(36)35-27(18-10-7-6-8-11-18,14-9-15-32-25(31-4)33-17-30)38-23(34-35)20-16-19(28)12-13-21(20)29/h6-8,10-13,16,22H,9,14-15H2,1-5H3,(H2,31,32,33)/t22-,27?/m1/s1.

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

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine has a molecular weight of 542.66 g/mol, XLogP of 4.54, 8 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)-2-methoxy-3,3-dimethylbutanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 87493921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).