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

C18H21F3N6O4S2 — CID 59126481

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

2-methylpropyl 5-[[1-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126481) has the molecular formula C18H21F3N6O4S2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-methylpropyl 5-[[1-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-[[1-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 59126481
• Molecular Formula: C18H21F3N6O4S2
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.10
• IUPAC Name: 2-methylpropyl 5-[[1-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CC(C)COC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)C(F)(F)F)N(C)CCC3)s1
• InChI: InChI=1S/C18H21F3N6O4S2/c1-10(2)9-31-16(28)15-23-25-17(32-15)24-22-12-7-11-5-4-6-27(3)14(11)8-13(12)26-33(29,30)18(19,20)21/h7-8,10,26H,4-6,9H2,1-3H3/b24-22+
• InChIKey: NQPWTVRBZNGRFR-ZNTNEXAZSA-N
• XLogP: 4.41
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.41
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 2-methylpropyl 5-[[1-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of 2-methylpropyl 5-[[1-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126481) is 2-methylpropyl 5-[[1-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

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

The canonical SMILES for 2-methylpropyl 5-[[1-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CC(C)COC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)C(F)(F)F)N(C)CCC3)s1.

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

The InChIKey is NQPWTVRBZNGRFR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C18H21F3N6O4S2/c1-10(2)9-31-16(28)15-23-25-17(32-15)24-22-12-7-11-5-4-6-27(3)14(11)8-13(12)26-33(29,30)18(19,20)21/h7-8,10,26H,4-6,9H2,1-3H3/b24-22+.

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

2-methylpropyl 5-[[1-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 506.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-[[1-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).