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

C21H27F3N6O4S2 — CID 59126424

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

butan-2-yl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126424) has the molecular formula C21H27F3N6O4S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is butan-2-yl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 59126424
• Molecular Formula: C21H27F3N6O4S2
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.15
• IUPAC Name: butan-2-yl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CCC(C)OC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)C(F)(F)F)N(CC)C(CC)CC3)s1
• InChI: InChI=1S/C21H27F3N6O4S2/c1-5-12(4)34-19(31)18-26-28-20(35-18)27-25-15-10-13-8-9-14(6-2)30(7-3)17(13)11-16(15)29-36(32,33)21(22,23)24/h10-12,14,29H,5-9H2,1-4H3/b27-25+
• InChIKey: DHOQLCRAMLOHQM-IMVLJIQESA-N
• XLogP: 5.72
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	5.72
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': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butan-2-yl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126424) is butan-2-yl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

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

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

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

The InChIKey is DHOQLCRAMLOHQM-IMVLJIQESA-N. The full InChI is InChI=1S/C21H27F3N6O4S2/c1-5-12(4)34-19(31)18-26-28-20(35-18)27-25-15-10-13-8-9-14(6-2)30(7-3)17(13)11-16(15)29-36(32,33)21(22,23)24/h10-12,14,29H,5-9H2,1-4H3/b27-25+.

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

butan-2-yl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 548.61 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).