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

C22H27F3N6O4S2 — CID 59126773

IUPACcyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCN1CCCc2cc(/N=N/c3nnc(C(=O)OC4CCCC4)s3)c(NS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C22H27F3N6O4S2/c1-2-3-10-31-11-6-7-14-12-16(17(13-18(14)31)30-37(33,34)22(23,24)25)26-28-21-29-27-19(36-21)20(32)35-15-8-4-5-9-15/h12-13,15,30H,2-11H2,1H3/b28-26+
InChIKeyRYPBLAWQMIGKDS-BYCLXTJYSA-N
MW560.62 g/mol
LogP5.87
Rot. Bonds9

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

cyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126773) has the molecular formula C22H27F3N6O4S2 and a molecular weight of 560.62 g/mol. Its IUPAC name is cyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namecyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126773
Molecular FormulaC22H27F3N6O4S2
Molecular Weight560.62 g/mol
Exact Mass560.15
IUPAC Namecyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCN1CCCc2cc(/N=N/c3nnc(C(=O)OC4CCCC4)s3)c(NS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C22H27F3N6O4S2/c1-2-3-10-31-11-6-7-14-12-16(17(13-18(14)31)30-37(33,34)22(23,24)25)26-28-21-29-27-19(36-21)20(32)35-15-8-4-5-9-15/h12-13,15,30H,2-11H2,1H3/b28-26+
InChIKeyRYPBLAWQMIGKDS-BYCLXTJYSA-N
XLogP5.87
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of cyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126773) is cyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for cyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for cyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCCCN1CCCc2cc(/N=N/c3nnc(C(=O)OC4CCCC4)s3)c(NS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of cyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is RYPBLAWQMIGKDS-BYCLXTJYSA-N. The full InChI is InChI=1S/C22H27F3N6O4S2/c1-2-3-10-31-11-6-7-14-12-16(17(13-18(14)31)30-37(33,34)22(23,24)25)26-28-21-29-27-19(36-21)20(32)35-15-8-4-5-9-15/h12-13,15,30H,2-11H2,1H3/b28-26+.
What are the key properties of cyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
cyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 560.62 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 5-[[1-butyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).