[1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane

C17H22FN3O2S — CID 166561886

IUPAC[1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)CC1CCN(c2c(F)cnc3c(OC)cccc23)CC1
InChIInChI=1S/C17H22FN3O2S/c1-23-15-5-3-4-13-16(15)20-10-14(18)17(13)21-8-6-12(7-9-21)11-24(2,19)22/h3-5,10,12,19H,6-9,11H2,1-2H3
InChIKeyFKTXOHAFGBMRDL-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.28
Rot. Bonds4

About [1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane

[1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane (PubChem CID 166561886) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is [1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
PubChem CID166561886
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name[1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)CC1CCN(c2c(F)cnc3c(OC)cccc23)CC1
InChIInChI=1S/C17H22FN3O2S/c1-23-15-5-3-4-13-16(15)20-10-14(18)17(13)21-8-6-12(7-9-21)11-24(2,19)22/h3-5,10,12,19H,6-9,11H2,1-2H3
InChIKeyFKTXOHAFGBMRDL-UHFFFAOYSA-N
XLogP3.28
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

imino-[[1-(8-methoxyquinolin-4-yl)piperidin-4-yl]methyl]-methyl-oxo-λ6-sulfane
CID 166561846
8-methoxy-2-methyl-4-[4-[(methylsulfonimidoyl)methyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 166562106
4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile
CID 166562128
[1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
CID 166561973
2-[1-(3-fluoro-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
CID 175341918
8-methoxy-4-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 39732432
1-[1-(8-methoxy-3-methylquinolin-4-yl)piperidin-4-yl]imidazolidin-2-one
CID 91651269
4-[(cyclopropylsulfonimidoyl)methyl]-1-(8-methoxyquinazolin-4-yl)piperidin-4-ol
CID 157040738
ethyl 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-8-methoxyquinoline-3-carboxylate
CID 162649213
4-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-6,8-dimethoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-6-methoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-7-methoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-8-methoxyquinoline-3-carbonitrile
CID 167543050
ethyl 8-methoxy-4-[4-(2-methylphenyl)piperazin-1-yl]quinoline-3-carboxylate
CID 162647102
bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium
CID 175387354

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane (CID 166561886) is [1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)CC1CCN(c2c(F)cnc3c(OC)cccc23)CC1.
What is the InChIKey of [1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane?
The InChIKey is FKTXOHAFGBMRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c1-23-15-5-3-4-13-16(15)20-10-14(18)17(13)21-8-6-12(7-9-21)11-24(2,19)22/h3-5,10,12,19H,6-9,11H2,1-2H3.
What are the key properties of [1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane?
[1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane has a molecular weight of 351.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 166561886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).