butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

C22H29F3N6O4S2 — CID 59126820

About butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126820) has the molecular formula C22H29F3N6O4S2 and a molecular weight of 562.64 g/mol. Its IUPAC name is butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 59126820
• Molecular Formula: C22H29F3N6O4S2
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.16
• IUPAC Name: butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CCCCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)C(F)(F)F)N(CC(C)C)C(C)CC3)s1
• InChI: InChI=1S/C22H29F3N6O4S2/c1-5-6-9-35-20(32)19-27-29-21(36-19)28-26-16-10-15-8-7-14(4)31(12-13(2)3)18(15)11-17(16)30-37(33,34)22(23,24)25/h10-11,13-14,30H,5-9,12H2,1-4H3/b28-26+
• InChIKey: XEAFATWCYHTTCK-BYCLXTJYSA-N
• XLogP: 5.97
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126820) is butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

What is the SMILES notation for butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCCCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)C(F)(F)F)N(CC(C)C)C(C)CC3)s1.

What is the InChIKey of butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The InChIKey is XEAFATWCYHTTCK-BYCLXTJYSA-N. The full InChI is InChI=1S/C22H29F3N6O4S2/c1-5-6-9-35-20(32)19-27-29-21(36-19)28-26-16-10-15-8-7-14(4)31(12-13(2)3)18(15)11-17(16)30-37(33,34)22(23,24)25/h10-11,13-14,30H,5-9,12H2,1-4H3/b28-26+.

What are the key properties of butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 562.64 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 5-[[2-methyl-1-(2-methylpropyl)-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).