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

C20H25F3N6O4S2 — CID 59126448

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

tert-butyl 5-[[1-propan-2-yl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126448) has the molecular formula C20H25F3N6O4S2 and a molecular weight of 534.59 g/mol. Its IUPAC name is tert-butyl 5-[[1-propan-2-yl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[1-propan-2-yl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 59126448
• Molecular Formula: C20H25F3N6O4S2
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.13
• IUPAC Name: tert-butyl 5-[[1-propan-2-yl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CC(C)N1CCCc2cc(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)c(NS(=O)(=O)C(F)(F)F)cc21
• InChI: InChI=1S/C20H25F3N6O4S2/c1-11(2)29-8-6-7-12-9-13(14(10-15(12)29)28-35(31,32)20(21,22)23)24-26-18-27-25-16(34-18)17(30)33-19(3,4)5/h9-11,28H,6-8H2,1-5H3/b26-24+
• InChIKey: HRMFXTJBQFKEMY-SHHOIMCASA-N
• XLogP: 5.33
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	5.33
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 tert-butyl 5-[[1-propan-2-yl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of tert-butyl 5-[[1-propan-2-yl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126448) is tert-butyl 5-[[1-propan-2-yl-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-propan-2-yl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[1-propan-2-yl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CC(C)N1CCCc2cc(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)c(NS(=O)(=O)C(F)(F)F)cc21.

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

The InChIKey is HRMFXTJBQFKEMY-SHHOIMCASA-N. The full InChI is InChI=1S/C20H25F3N6O4S2/c1-11(2)29-8-6-7-12-9-13(14(10-15(12)29)28-35(31,32)20(21,22)23)24-26-18-27-25-16(34-18)17(30)33-19(3,4)5/h9-11,28H,6-8H2,1-5H3/b26-24+.

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

tert-butyl 5-[[1-propan-2-yl-7-(trifluoromethylsulfonylamino)-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 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[1-propan-2-yl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).