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

C22H29F3N6O4S2 — CID 59126557

IUPACbutan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCC(C)OC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(CC(C)C)CCC3)s1
InChIInChI=1S/C22H29F3N6O4S2/c1-5-14(4)35-20(32)19-27-29-21(36-19)28-26-16-9-15-7-6-8-31(11-13(2)3)18(15)10-17(16)30-37(33,34)12-22(23,24)25/h9-10,13-14,30H,5-8,11-12H2,1-4H3/b28-26+
InChIKeyAMYDXYMBNHLAQR-BYCLXTJYSA-N
MW562.64 g/mol
LogP5.62
Rot. Bonds10

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

butan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126557) has the molecular formula C22H29F3N6O4S2 and a molecular weight of 562.64 g/mol. Its IUPAC name is butan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126557
Molecular FormulaC22H29F3N6O4S2
Molecular Weight562.64 g/mol
Exact Mass562.16
IUPAC Namebutan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCC(C)OC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(CC(C)C)CCC3)s1
InChIInChI=1S/C22H29F3N6O4S2/c1-5-14(4)35-20(32)19-27-29-21(36-19)28-26-16-9-15-7-6-8-31(11-13(2)3)18(15)10-17(16)30-37(33,34)12-22(23,24)25/h9-10,13-14,30H,5-8,11-12H2,1-4H3/b28-26+
InChIKeyAMYDXYMBNHLAQR-BYCLXTJYSA-N
XLogP5.62
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 55.62
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 butan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of butan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126557) is butan-2-yl 5-[[1-(2-methylpropyl)-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 butan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for butan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-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)CC(F)(F)F)N(CC(C)C)CCC3)s1.
What is the InChIKey of butan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is AMYDXYMBNHLAQR-BYCLXTJYSA-N. The full InChI is InChI=1S/C22H29F3N6O4S2/c1-5-14(4)35-20(32)19-27-29-21(36-19)28-26-16-9-15-7-6-8-31(11-13(2)3)18(15)10-17(16)30-37(33,34)12-22(23,24)25/h9-10,13-14,30H,5-8,11-12H2,1-4H3/b28-26+.
What are the key properties of butan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
butan-2-yl 5-[[1-(2-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 562.64 g/mol, XLogP of 5.62, 10 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-methylpropyl)-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).