N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide

C21H26F5N3O2S — CID 156893809

IUPACN-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide
SMILESCC1CC(NC(=O)C(c2cccnc2)N(C)c2ccc(S(F)(F)(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C21H26F5N3O2S/c1-14-11-17(12-15(2)31-14)28-21(30)20(16-5-4-10-27-13-16)29(3)18-6-8-19(9-7-18)32(22,23,24,25)26/h4-10,13-15,17,20H,11-12H2,1-3H3,(H,28,30)
InChIKeyMAXSIEDPFSCSMI-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.99
Rot. Bonds6

About N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide

N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide (PubChem CID 156893809) has the molecular formula C21H26F5N3O2S and a molecular weight of 479.52 g/mol. Its IUPAC name is N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide
PubChem CID156893809
Molecular FormulaC21H26F5N3O2S
Molecular Weight479.52 g/mol
Exact Mass479.17
IUPAC NameN-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide
SMILESCC1CC(NC(=O)C(c2cccnc2)N(C)c2ccc(S(F)(F)(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C21H26F5N3O2S/c1-14-11-17(12-15(2)31-14)28-21(30)20(16-5-4-10-27-13-16)29(3)18-6-8-19(9-7-18)32(22,23,24,25)26/h4-10,13-15,17,20H,11-12H2,1-3H3,(H,28,30)
InChIKeyMAXSIEDPFSCSMI-UHFFFAOYSA-N
XLogP5.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 156893829
1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 166040597
(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156894450
(2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156893871
N-cyclohexyl-2-[methyl-(3-methyl-1H-indol-6-yl)amino]-2-pyridin-3-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156893615
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
CID 156894115
N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892625
2-(4-tert-butyl-N-methylanilino)-N-(3-hydroxy-1,3-dimethylcyclobutyl)-2-pyridin-3-ylacetamide
CID 156894280
(2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 166799412
2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile
CID 156893133
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide
CID 156893029
(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156894662

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide?
The IUPAC name of N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide (CID 156893809) is N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide is CC1CC(NC(=O)C(c2cccnc2)N(C)c2ccc(S(F)(F)(F)(F)F)cc2)CC(C)O1.
What is the InChIKey of N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide?
The InChIKey is MAXSIEDPFSCSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F5N3O2S/c1-14-11-17(12-15(2)31-14)28-21(30)20(16-5-4-10-27-13-16)29(3)18-6-8-19(9-7-18)32(22,23,24,25)26/h4-10,13-15,17,20H,11-12H2,1-3H3,(H,28,30).
What are the key properties of N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide?
N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide has a molecular weight of 479.52 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethyloxan-4-yl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 156893809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).