6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile

C18H20F2N4O3S — CID 133434055

IUPAC6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(OC(F)F)cc2c1NCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C18H20F2N4O3S/c19-18(20)27-14-2-3-16-15(10-14)17(13(11-21)12-23-16)22-4-1-5-24-6-8-28(25,26)9-7-24/h2-3,10,12,18H,1,4-9H2,(H,22,23)
InChIKeyNBWCFQFUDODXGO-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.24
Rot. Bonds7

About 6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile

6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile (PubChem CID 133434055) has the molecular formula C18H20F2N4O3S and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile
PubChem CID133434055
Molecular FormulaC18H20F2N4O3S
Molecular Weight410.45 g/mol
Exact Mass410.12
IUPAC Name6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(OC(F)F)cc2c1NCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C18H20F2N4O3S/c19-18(20)27-14-2-3-16-15(10-14)17(13(11-21)12-23-16)22-4-1-5-24-6-8-28(25,26)9-7-24/h2-3,10,12,18H,1,4-9H2,(H,22,23)
InChIKeyNBWCFQFUDODXGO-UHFFFAOYSA-N
XLogP2.24
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
CID 133294101
3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid
CID 122060998
N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 60567884
6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 60567902
4-[(1-cyclopentylpyrazol-3-yl)methylamino]-6-(difluoromethoxy)quinoline-3-carbonitrile
CID 133386076
methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate
CID 133273498
6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile
CID 100627553
1-[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-N-methylpiperidine-4-carboxamide
CID 96559315
6-(difluoromethoxy)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 133288080
6-(difluoromethoxy)-4-(4-propanoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 133285331
6-(difluoromethoxy)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)quinoline-3-carbonitrile
CID 60567965
4-(5-azaspiro[2.5]octan-5-yl)-6-(difluoromethoxy)quinoline-3-carbonitrile
CID 133481093

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile (CID 133434055) is 6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile is N#Cc1cnc2ccc(OC(F)F)cc2c1NCCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile?
The InChIKey is NBWCFQFUDODXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3S/c19-18(20)27-14-2-3-16-15(10-14)17(13(11-21)12-23-16)22-4-1-5-24-6-8-28(25,26)9-7-24/h2-3,10,12,18H,1,4-9H2,(H,22,23).
What are the key properties of 6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile?
6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile has a molecular weight of 410.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 133434055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).