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

C22H29F3N6O5S2 — CID 59126473

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

2-methoxyethyl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126473) has the molecular formula C22H29F3N6O5S2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-methoxyethyl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 59126473
• Molecular Formula: C22H29F3N6O5S2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.16
• IUPAC Name: 2-methoxyethyl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CCCCCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OCCOC)s3)cc2CCC1C
• InChI: InChI=1S/C22H29F3N6O5S2/c1-4-5-6-9-31-14(2)7-8-15-12-16(17(13-18(15)31)30-38(33,34)22(23,24)25)26-28-21-29-27-19(37-21)20(32)36-11-10-35-3/h12-14,30H,4-11H2,1-3H3/b28-26+
• InChIKey: VPKITMOEIHMBBL-BYCLXTJYSA-N
• XLogP: 5.35
• TPSA: 135.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of 2-methoxyethyl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126473) is 2-methoxyethyl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

What is the SMILES notation for 2-methoxyethyl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for 2-methoxyethyl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCCCCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OCCOC)s3)cc2CCC1C.

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

The InChIKey is VPKITMOEIHMBBL-BYCLXTJYSA-N. The full InChI is InChI=1S/C22H29F3N6O5S2/c1-4-5-6-9-31-14(2)7-8-15-12-16(17(13-18(15)31)30-38(33,34)22(23,24)25)26-28-21-29-27-19(37-21)20(32)36-11-10-35-3/h12-14,30H,4-11H2,1-3H3/b28-26+.

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

2-methoxyethyl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 578.64 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).