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

C21H27F3N6O4S2 — CID 59126838

IUPACtert-butyl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCC1CCc2cc(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)c(NS(=O)(=O)C(F)(F)F)cc2N1CC
InChIInChI=1S/C21H27F3N6O4S2/c1-6-13-9-8-12-10-14(25-27-19-28-26-17(35-19)18(31)34-20(3,4)5)15(11-16(12)30(13)7-2)29-36(32,33)21(22,23)24/h10-11,13,29H,6-9H2,1-5H3/b27-25+
InChIKeyYQSPDWWXIXTVPY-IMVLJIQESA-N
MW548.61 g/mol
LogP5.72
Rot. Bonds7

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

tert-butyl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126838) has the molecular formula C21H27F3N6O4S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is tert-butyl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126838
Molecular FormulaC21H27F3N6O4S2
Molecular Weight548.61 g/mol
Exact Mass548.15
IUPAC Nametert-butyl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCC1CCc2cc(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)c(NS(=O)(=O)C(F)(F)F)cc2N1CC
InChIInChI=1S/C21H27F3N6O4S2/c1-6-13-9-8-12-10-14(25-27-19-28-26-17(35-19)18(31)34-20(3,4)5)15(11-16(12)30(13)7-2)29-36(32,33)21(22,23)24/h10-11,13,29H,6-9H2,1-5H3/b27-25+
InChIKeyYQSPDWWXIXTVPY-IMVLJIQESA-N
XLogP5.72
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126838) is tert-butyl 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 tert-butyl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCC1CCc2cc(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)c(NS(=O)(=O)C(F)(F)F)cc2N1CC.
What is the InChIKey of tert-butyl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is YQSPDWWXIXTVPY-IMVLJIQESA-N. The full InChI is InChI=1S/C21H27F3N6O4S2/c1-6-13-9-8-12-10-14(25-27-19-28-26-17(35-19)18(31)34-20(3,4)5)15(11-16(12)30(13)7-2)29-36(32,33)21(22,23)24/h10-11,13,29H,6-9H2,1-5H3/b27-25+.
What are the key properties of tert-butyl 5-[[1,2-diethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
tert-butyl 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, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 59126838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).