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

C21H27F3N6O4S2 — CID 59126589

IUPACpropyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OCCC)s3)cc2CCC1C
InChIInChI=1S/C21H27F3N6O4S2/c1-4-6-9-30-13(3)7-8-14-11-15(16(12-17(14)30)29-36(32,33)21(22,23)24)25-27-20-28-26-18(35-20)19(31)34-10-5-2/h11-13,29H,4-10H2,1-3H3/b27-25+
InChIKeyWPRNDYGUEIZWLR-IMVLJIQESA-N
MW548.61 g/mol
LogP5.72
Rot. Bonds10

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

propyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126589) has the molecular formula C21H27F3N6O4S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is propyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126589
Molecular FormulaC21H27F3N6O4S2
Molecular Weight548.61 g/mol
Exact Mass548.15
IUPAC Namepropyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OCCC)s3)cc2CCC1C
InChIInChI=1S/C21H27F3N6O4S2/c1-4-6-9-30-13(3)7-8-14-11-15(16(12-17(14)30)29-36(32,33)21(22,23)24)25-27-20-28-26-18(35-20)19(31)34-10-5-2/h11-13,29H,4-10H2,1-3H3/b27-25+
InChIKeyWPRNDYGUEIZWLR-IMVLJIQESA-N
XLogP5.72
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.72
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-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-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-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of propyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126589) is propyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for propyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for propyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCCCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OCCC)s3)cc2CCC1C.
What is the InChIKey of propyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is WPRNDYGUEIZWLR-IMVLJIQESA-N. The full InChI is InChI=1S/C21H27F3N6O4S2/c1-4-6-9-30-13(3)7-8-14-11-15(16(12-17(14)30)29-36(32,33)21(22,23)24)25-27-20-28-26-18(35-20)19(31)34-10-5-2/h11-13,29H,4-10H2,1-3H3/b27-25+.
What are the key properties of propyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
propyl 5-[[1-butyl-2-methyl-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, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[[1-butyl-2-methyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).