N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C22H28N4O5S — CID 12005861

IUPACN'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)c(C)c1
InChIInChI=1S/C22H28N4O5S/c1-15-11-16(2)20(17(3)12-15)32(29,30)26-9-4-10-31-19(26)14-25-22(28)21(27)24-13-18-5-7-23-8-6-18/h5-8,11-12,19H,4,9-10,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyAKBMKWBXBXHZEA-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.18
Rot. Bonds6

About N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 12005861) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID12005861
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC NameN'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)c(C)c1
InChIInChI=1S/C22H28N4O5S/c1-15-11-16(2)20(17(3)12-15)32(29,30)26-9-4-10-31-19(26)14-25-22(28)21(27)24-13-18-5-7-23-8-6-18/h5-8,11-12,19H,4,9-10,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyAKBMKWBXBXHZEA-UHFFFAOYSA-N
XLogP1.18
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(pyridin-4-ylmethyl)-N-[[(2S)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41092794
N'-[(4-fluorophenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399439
N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 18562597
N-propyl-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562479
N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130597
N'-(pyridin-4-ylmethyl)-N-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41092850
N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
CID 18561608
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 18562471
N'-[(2-chlorophenyl)methyl]-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561444
N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 41092770
N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 16825546
N'-(pyridin-4-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41092815

Frequently Asked Questions

What is the IUPAC name of N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 12005861) is N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)c(C)c1.
What is the InChIKey of N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is AKBMKWBXBXHZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-15-11-16(2)20(17(3)12-15)32(29,30)26-9-4-10-31-19(26)14-25-22(28)21(27)24-13-18-5-7-23-8-6-18/h5-8,11-12,19H,4,9-10,13-14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 460.56 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 12005861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).