2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

C23H24F2N6O2S — CID 91423786

About 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 91423786) has the molecular formula C23H24F2N6O2S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
• PubChem CID: 91423786
• Molecular Formula: C23H24F2N6O2S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.16
• IUPAC Name: 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
• SMILES: [H]/N=C(\C)N(C#N)CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)N(C)OC
• InChI: InChI=1S/C23H24F2N6O2S/c1-16(27)30(15-26)13-7-12-23(17-8-5-4-6-9-17)31(22(32)29(2)33-3)28-21(34-23)19-14-18(24)10-11-20(19)25/h4-6,8-11,14,27H,7,12-13H2,1-3H3/b27-16+
• InChIKey: SYSSTLTVQAOECQ-JVWAILMASA-N
• XLogP: 4.70
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?

The IUPAC name of 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (CID 91423786) is 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

What is the SMILES notation for 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?

The canonical SMILES for 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is [H]/N=C(\C)N(C#N)CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)N(C)OC.

What is the InChIKey of 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?

The InChIKey is SYSSTLTVQAOECQ-JVWAILMASA-N. The full InChI is InChI=1S/C23H24F2N6O2S/c1-16(27)30(15-26)13-7-12-23(17-8-5-4-6-9-17)31(22(32)29(2)33-3)28-21(34-23)19-14-18(24)10-11-20(19)25/h4-6,8-11,14,27H,7,12-13H2,1-3H3/b27-16+.

What are the key properties of 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?

2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 91423786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).