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

C24H33F3N6O4S2 — CID 59126664

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

2-methylpropyl 5-[[2-methyl-1-pentyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126664) has the molecular formula C24H33F3N6O4S2 and a molecular weight of 590.69 g/mol. Its IUPAC name is 2-methylpropyl 5-[[2-methyl-1-pentyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-[[2-methyl-1-pentyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 59126664
• Molecular Formula: C24H33F3N6O4S2
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.20
• IUPAC Name: 2-methylpropyl 5-[[2-methyl-1-pentyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CCCCCN1c2cc(NS(=O)(=O)CC(F)(F)F)c(/N=N/c3nnc(C(=O)OCC(C)C)s3)cc2CCC1C
• InChI: InChI=1S/C24H33F3N6O4S2/c1-5-6-7-10-33-16(4)8-9-17-11-18(19(12-20(17)33)32-39(35,36)14-24(25,26)27)28-30-23-31-29-21(38-23)22(34)37-13-15(2)3/h11-12,15-16,32H,5-10,13-14H2,1-4H3/b30-28+
• InChIKey: VMRSVFXXTKRTEA-SJCQXOIGSA-N
• XLogP: 6.40
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	6.40
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 5-[[2-methyl-1-pentyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126664) is 2-methylpropyl 5-[[2-methyl-1-pentyl-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 2-methylpropyl 5-[[2-methyl-1-pentyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

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

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

The InChIKey is VMRSVFXXTKRTEA-SJCQXOIGSA-N. The full InChI is InChI=1S/C24H33F3N6O4S2/c1-5-6-7-10-33-16(4)8-9-17-11-18(19(12-20(17)33)32-39(35,36)14-24(25,26)27)28-30-23-31-29-21(38-23)22(34)37-13-15(2)3/h11-12,15-16,32H,5-10,13-14H2,1-4H3/b30-28+.

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

2-methylpropyl 5-[[2-methyl-1-pentyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 590.69 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-[[2-methyl-1-pentyl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).