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

C23H31F3N6O4S2 — CID 59126455

IUPACbutan-2-yl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OC(C)CC)s3)cc2CCC1C
InChIInChI=1S/C23H31F3N6O4S2/c1-5-7-8-11-32-14(3)9-10-16-12-17(18(13-19(16)32)31-38(34,35)23(24,25)26)27-29-22-30-28-20(37-22)21(33)36-15(4)6-2/h12-15,31H,5-11H2,1-4H3/b29-27+
InChIKeyAJGJHBLPDLQDTR-ORIPQNMZSA-N
MW576.67 g/mol
LogP6.50
Rot. Bonds11

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

butan-2-yl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126455) has the molecular formula C23H31F3N6O4S2 and a molecular weight of 576.67 g/mol. Its IUPAC name is butan-2-yl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126455
Molecular FormulaC23H31F3N6O4S2
Molecular Weight576.67 g/mol
Exact Mass576.18
IUPAC Namebutan-2-yl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nnc(C(=O)OC(C)CC)s3)cc2CCC1C
InChIInChI=1S/C23H31F3N6O4S2/c1-5-7-8-11-32-14(3)9-10-16-12-17(18(13-19(16)32)31-38(34,35)23(24,25)26)27-29-22-30-28-20(37-22)21(33)36-15(4)6-2/h12-15,31H,5-11H2,1-4H3/b29-27+
InChIKeyAJGJHBLPDLQDTR-ORIPQNMZSA-N
XLogP6.50
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 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 butan-2-yl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126455) is butan-2-yl 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 butan-2-yl 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 butan-2-yl 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)OC(C)CC)s3)cc2CCC1C.
What is the InChIKey of butan-2-yl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is AJGJHBLPDLQDTR-ORIPQNMZSA-N. The full InChI is InChI=1S/C23H31F3N6O4S2/c1-5-7-8-11-32-14(3)9-10-16-12-17(18(13-19(16)32)31-38(34,35)23(24,25)26)27-29-22-30-28-20(37-22)21(33)36-15(4)6-2/h12-15,31H,5-11H2,1-4H3/b29-27+.
What are the key properties of butan-2-yl 5-[[2-methyl-1-pentyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
butan-2-yl 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 576.67 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 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 59126455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).