N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide

C20H23FN4O5S — CID 18562597

IUPACN-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
SMILESCc1cc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)ccc1F
InChIInChI=1S/C20H23FN4O5S/c1-14-11-16(3-4-17(14)21)31(28,29)25-9-2-10-30-18(25)13-24-20(27)19(26)23-12-15-5-7-22-8-6-15/h3-8,11,18H,2,9-10,12-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyMMUCBVBLSBDEPU-UHFFFAOYSA-N
MW450.49 g/mol
LogP0.70
Rot. Bonds6

About N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide

N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide (PubChem CID 18562597) has the molecular formula C20H23FN4O5S and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
PubChem CID18562597
Molecular FormulaC20H23FN4O5S
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC NameN-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
SMILESCc1cc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)ccc1F
InChIInChI=1S/C20H23FN4O5S/c1-14-11-16(3-4-17(14)21)31(28,29)25-9-2-10-30-18(25)13-24-20(27)19(26)23-12-15-5-7-22-8-6-15/h3-8,11,18H,2,9-10,12-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyMMUCBVBLSBDEPU-UHFFFAOYSA-N
XLogP0.70
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide with MolForge

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Related Compounds

N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide
CID 7032477
N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 18562595
N-[[(2S)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131259
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 18562471
N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 12005861
N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 7207074
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 16825546
N'-(pyridin-4-ylmethyl)-N-[[(2S)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41092794
N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 41092770
N'-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 16825710
N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562508

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide?
The IUPAC name of N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide (CID 18562597) is N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide.
What is the SMILES notation for N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide?
The canonical SMILES for N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide is Cc1cc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)ccc1F.
What is the InChIKey of N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide?
The InChIKey is MMUCBVBLSBDEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5S/c1-14-11-16(3-4-17(14)21)31(28,29)25-9-2-10-30-18(25)13-24-20(27)19(26)23-12-15-5-7-22-8-6-15/h3-8,11,18H,2,9-10,12-13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide?
N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide has a molecular weight of 450.49 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide is sourced from PubChem (CID 18562597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).