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

C20H25F3N6O4S2 — CID 59126635

IUPACpropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(CC)C(C)CC3)s1
InChIInChI=1S/C20H25F3N6O4S2/c1-4-8-33-18(30)17-25-27-19(34-17)26-24-14-9-13-7-6-12(3)29(5-2)16(13)10-15(14)28-35(31,32)11-20(21,22)23/h9-10,12,28H,4-8,11H2,1-3H3/b26-24+
InChIKeyFXUGDYGTLIILPK-SHHOIMCASA-N
MW534.59 g/mol
LogP4.99
Rot. Bonds9

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

propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126635) has the molecular formula C20H25F3N6O4S2 and a molecular weight of 534.59 g/mol. Its IUPAC name is propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126635
Molecular FormulaC20H25F3N6O4S2
Molecular Weight534.59 g/mol
Exact Mass534.13
IUPAC Namepropyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(CC)C(C)CC3)s1
InChIInChI=1S/C20H25F3N6O4S2/c1-4-8-33-18(30)17-25-27-19(34-17)26-24-14-9-13-7-6-12(3)29(5-2)16(13)10-15(14)28-35(31,32)11-20(21,22)23/h9-10,12,28H,4-8,11H2,1-3H3/b26-24+
InChIKeyFXUGDYGTLIILPK-SHHOIMCASA-N
XLogP4.99
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126635) is propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(CC)C(C)CC3)s1.
What is the InChIKey of propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is FXUGDYGTLIILPK-SHHOIMCASA-N. The full InChI is InChI=1S/C20H25F3N6O4S2/c1-4-8-33-18(30)17-25-27-19(34-17)26-24-14-9-13-7-6-12(3)29(5-2)16(13)10-15(14)28-35(31,32)11-20(21,22)23/h9-10,12,28H,4-8,11H2,1-3H3/b26-24+.
What are the key properties of propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[[1-ethyl-2-methyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).