[3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate

C20H27F3N4O4S2 — CID 86727132

About [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate

[3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 86727132) has the molecular formula C20H27F3N4O4S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate
• PubChem CID: 86727132
• Molecular Formula: C20H27F3N4O4S2
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.14
• IUPAC Name: [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate
• SMILES: COc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
• InChI: InChI=1S/C20H27F3N4O4S2/c1-18(2)10-12(11-19(3,4)26-18)27(5)17-25-24-16(32-17)14-8-7-13(9-15(14)30-6)31-33(28,29)20(21,22)23/h7-9,12,26H,10-11H2,1-6H3
• InChIKey: VZHCUIZYLDISTF-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate?

The IUPAC name of [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate (CID 86727132) is [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.

What is the InChIKey of [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate?

The InChIKey is VZHCUIZYLDISTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O4S2/c1-18(2)10-12(11-19(3,4)26-18)27(5)17-25-24-16(32-17)14-8-7-13(9-15(14)30-6)31-33(28,29)20(21,22)23/h7-9,12,26H,10-11H2,1-6H3.

What are the key properties of [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate?

[3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 508.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86727132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).