[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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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).