tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate

C36H39F3N8O4S — CID 88853757

About tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 88853757) has the molecular formula C36H39F3N8O4S and a molecular weight of 736.82 g/mol. Its IUPAC name is tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate
• PubChem CID: 88853757
• Molecular Formula: C36H39F3N8O4S
• Molecular Weight: 736.82 g/mol
• Exact Mass: 736.28
• IUPAC Name: tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate
• SMILES: Cc1cccc(C)c1/N=C(/N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)SCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C36H39F3N8O4S/c1-24-7-6-8-25(2)31(24)42-33(52-22-30(48)45-17-19-46(20-18-45)34(49)51-35(3,4)5)43-41-21-26-9-11-27(12-10-26)32-40-23-47(44-32)28-13-15-29(16-14-28)50-36(37,38)39/h6-16,21,23H,17-20,22H2,1-5H3,(H,42,43)/b41-21+
• InChIKey: CDTBKTRAEOZPFL-LLJCYPMUSA-N
• XLogP: 6.87
• TPSA: 126.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.82
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_L(1)', '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 tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate (CID 88853757) is tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate is Cc1cccc(C)c1/N=C(/N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)SCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate?

The InChIKey is CDTBKTRAEOZPFL-LLJCYPMUSA-N. The full InChI is InChI=1S/C36H39F3N8O4S/c1-24-7-6-8-25(2)31(24)42-33(52-22-30(48)45-17-19-46(20-18-45)34(49)51-35(3,4)5)43-41-21-26-9-11-27(12-10-26)32-40-23-47(44-32)28-13-15-29(16-14-28)50-36(37,38)39/h6-16,21,23H,17-20,22H2,1-5H3,(H,42,43)/b41-21+.

What are the key properties of tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 736.82 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidoyl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 88853757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).