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

C21H26N4O7S — CID 41106491

IUPACN-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)cc1OC
InChIInChI=1S/C21H26N4O7S/c1-30-17-7-6-16(11-18(17)31-2)33(28,29)25-9-4-10-32-19(25)14-24-21(27)20(26)23-13-15-5-3-8-22-12-15/h3,5-8,11-12,19H,4,9-10,13-14H2,1-2H3,(H,23,26)(H,24,27)/t19-/m1/s1
InChIKeyWKGQEUAKEHHTQU-LJQANCHMSA-N
MW478.53 g/mol
LogP0.27
Rot. Bonds8

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

N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide (PubChem CID 41106491) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
PubChem CID41106491
Molecular FormulaC21H26N4O7S
Molecular Weight478.53 g/mol
Exact Mass478.15
IUPAC NameN-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)cc1OC
InChIInChI=1S/C21H26N4O7S/c1-30-17-7-6-16(11-18(17)31-2)33(28,29)25-9-4-10-32-19(25)14-24-21(27)20(26)23-13-15-5-3-8-22-12-15/h3,5-8,11-12,19H,4,9-10,13-14H2,1-2H3,(H,23,26)(H,24,27)/t19-/m1/s1
InChIKeyWKGQEUAKEHHTQU-LJQANCHMSA-N
XLogP0.27
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 16825546
N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 16825640
N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 18561574
N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 41130705
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41130776
N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130680
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 16825643
N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 41130674
N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 40785468
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 93473012
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 18561446
N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
CID 7032451

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide (CID 41106491) is N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide is COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)cc1OC.
What is the InChIKey of N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide?
The InChIKey is WKGQEUAKEHHTQU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-30-17-7-6-16(11-18(17)31-2)33(28,29)25-9-4-10-32-19(25)14-24-21(27)20(26)23-13-15-5-3-8-22-12-15/h3,5-8,11-12,19H,4,9-10,13-14H2,1-2H3,(H,23,26)(H,24,27)/t19-/m1/s1.
What are the key properties of N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide?
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide has a molecular weight of 478.53 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 41106491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).