S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine

C22H32N4O2S — CID 155697816

IUPACS-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine
SMILESCOc1cc2nccc(N3CCC(C(C)CN(SN)C4CC4)CC3)c2cc1OC
InChIInChI=1S/C22H32N4O2S/c1-15(14-26(29-23)17-4-5-17)16-7-10-25(11-8-16)20-6-9-24-19-13-22(28-3)21(27-2)12-18(19)20/h6,9,12-13,15-17H,4-5,7-8,10-11,14,23H2,1-3H3
InChIKeyWZNQKKVANCGIQY-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.09
Rot. Bonds8

About S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine

S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine (PubChem CID 155697816) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine.

Molecular Properties

Compound NameS-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine
PubChem CID155697816
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameS-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine
SMILESCOc1cc2nccc(N3CCC(C(C)CN(SN)C4CC4)CC3)c2cc1OC
InChIInChI=1S/C22H32N4O2S/c1-15(14-26(29-23)17-4-5-17)16-7-10-25(11-8-16)20-6-9-24-19-13-22(28-3)21(27-2)12-18(19)20/h6,9,12-13,15-17H,4-5,7-8,10-11,14,23H2,1-3H3
InChIKeyWZNQKKVANCGIQY-UHFFFAOYSA-N
XLogP4.09
TPSA63.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-[cyclopropyl(sulfamoyl)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline;formic acid
CID 175192737
1-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]cyclopropan-1-amine
CID 175689164
4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline
CID 155618180
6,7-dimethoxy-4-(4-methoxypiperidin-1-yl)quinoline
CID 122152929
[1-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]cyclopropyl]methanamine
CID 155125344
1-(6,7-dimethoxyquinolin-4-yl)piperidine-4-carboxylic acid
CID 155125461
formic acid;6-(2-hydroxyethoxy)-7-methoxy-4-[4-[1-(2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]quinoline
CID 155125408
tert-butyl N-tert-butyl-N-[2-[1-[7-methoxy-6-(2-methoxyethoxy)quinolin-4-yl]piperidin-4-yl]propylsulfamoyl]carbamate
CID 155618198
2-[1-(6,7-dimethoxyquinolin-4-yl)azetidin-3-yl]ethanamine
CID 163275209
tert-butyl N-[2-[1-(7-methoxyquinolin-4-yl)piperidin-4-yl]propyl]-N-sulfamoylcarbamate
CID 175192711
7-formyl-6-methoxy-4-[4-[1-(sulfamoylamino)butan-2-yl]piperidin-1-yl]quinoline
CID 155137804
S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine
CID 155697828

Frequently Asked Questions

What is the IUPAC name of S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine?
The IUPAC name of S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine (CID 155697816) is S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine.
What is the SMILES notation for S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine?
The canonical SMILES for S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine is COc1cc2nccc(N3CCC(C(C)CN(SN)C4CC4)CC3)c2cc1OC.
What is the InChIKey of S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine?
The InChIKey is WZNQKKVANCGIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-15(14-26(29-23)17-4-5-17)16-7-10-25(11-8-16)20-6-9-24-19-13-22(28-3)21(27-2)12-18(19)20/h6,9,12-13,15-17H,4-5,7-8,10-11,14,23H2,1-3H3.
What are the key properties of S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine?
S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine has a molecular weight of 416.59 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine is sourced from PubChem (CID 155697816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).