S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine

C20H27FN4O2S — CID 155697828

IUPACS-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine
SMILESCOc1cc2nccc(N3CCC(C4(CNSN)CC4)CC3)c2cc1OCF
InChIInChI=1S/C20H27FN4O2S/c1-26-18-11-16-15(10-19(18)27-13-21)17(2-7-23-16)25-8-3-14(4-9-25)20(5-6-20)12-24-28-22/h2,7,10-11,14,24H,3-6,8-9,12-13,22H2,1H3
InChIKeyKPRLEUOJJFDKLB-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.66
Rot. Bonds8

About S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine

S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine (PubChem CID 155697828) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine.

Molecular Properties

Compound NameS-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine
PubChem CID155697828
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC NameS-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine
SMILESCOc1cc2nccc(N3CCC(C4(CNSN)CC4)CC3)c2cc1OCF
InChIInChI=1S/C20H27FN4O2S/c1-26-18-11-16-15(10-19(18)27-13-21)17(2-7-23-16)25-8-3-14(4-9-25)20(5-6-20)12-24-28-22/h2,7,10-11,14,24H,3-6,8-9,12-13,22H2,1H3
InChIKeyKPRLEUOJJFDKLB-UHFFFAOYSA-N
XLogP3.66
TPSA72.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine with MolForge

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Related Compounds

[1-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]cyclopropyl]methanamine
CID 155125344
6,7-dimethoxy-4-(4-methoxypiperidin-1-yl)quinoline
CID 122152929
1-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]cyclopropan-1-amine
CID 175689164
1-(6,7-dimethoxyquinolin-4-yl)piperidine-4-carboxylic acid
CID 155125461
S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine
CID 155697816
N-[[1-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]cyclopropyl]methyl]methanesulfonamide
CID 155618197
2-[1-(6,7-dimethoxyquinolin-4-yl)azetidin-3-yl]ethanamine
CID 163275209
4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide
CID 167970486
butyl N-[[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]sulfamoyl]carbamate
CID 175688776
N-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl]-2-oxopropane-1-sulfonamide
CID 162190437
8-(6-fluoro-7-methoxyquinolin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 157040955
4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline
CID 155618180

Frequently Asked Questions

What is the IUPAC name of S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine?
The IUPAC name of S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine (CID 155697828) is S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine.
What is the SMILES notation for S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine?
The canonical SMILES for S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine is COc1cc2nccc(N3CCC(C4(CNSN)CC4)CC3)c2cc1OCF.
What is the InChIKey of S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine?
The InChIKey is KPRLEUOJJFDKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-26-18-11-16-15(10-19(18)27-13-21)17(2-7-23-16)25-8-3-14(4-9-25)20(5-6-20)12-24-28-22/h2,7,10-11,14,24H,3-6,8-9,12-13,22H2,1H3.
What are the key properties of S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine?
S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine has a molecular weight of 406.53 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[1-[6-(fluoromethoxy)-7-methoxyquinolin-4-yl]piperidin-4-yl]cyclopropyl]methylamino]thiohydroxylamine is sourced from PubChem (CID 155697828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).