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

C22H29F3N6O4S2 — CID 59126374

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

ethyl 5-[[2-methyl-1-pentan-3-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126374) has the molecular formula C22H29F3N6O4S2 and a molecular weight of 562.64 g/mol. Its IUPAC name is ethyl 5-[[2-methyl-1-pentan-3-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-methyl-1-pentan-3-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 59126374
• Molecular Formula: C22H29F3N6O4S2
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.16
• IUPAC Name: ethyl 5-[[2-methyl-1-pentan-3-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(C(CC)CC)C(C)CC3)s1
• InChI: InChI=1S/C22H29F3N6O4S2/c1-5-15(6-2)31-13(4)8-9-14-10-16(26-28-21-29-27-19(36-21)20(32)35-7-3)17(11-18(14)31)30-37(33,34)12-22(23,24)25/h10-11,13,15,30H,5-9,12H2,1-4H3/b28-26+
• InChIKey: IPDZCABJVRNNFO-BYCLXTJYSA-N
• XLogP: 5.76
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	5.76
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 ethyl 5-[[2-methyl-1-pentan-3-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of ethyl 5-[[2-methyl-1-pentan-3-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126374) is ethyl 5-[[2-methyl-1-pentan-3-yl-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 ethyl 5-[[2-methyl-1-pentan-3-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for ethyl 5-[[2-methyl-1-pentan-3-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(C(CC)CC)C(C)CC3)s1.

What is the InChIKey of ethyl 5-[[2-methyl-1-pentan-3-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The InChIKey is IPDZCABJVRNNFO-BYCLXTJYSA-N. The full InChI is InChI=1S/C22H29F3N6O4S2/c1-5-15(6-2)31-13(4)8-9-14-10-16(26-28-21-29-27-19(36-21)20(32)35-7-3)17(11-18(14)31)30-37(33,34)12-22(23,24)25/h10-11,13,15,30H,5-9,12H2,1-4H3/b28-26+.

What are the key properties of ethyl 5-[[2-methyl-1-pentan-3-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

ethyl 5-[[2-methyl-1-pentan-3-yl-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 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-methyl-1-pentan-3-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).