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

C20H24N4O5S — CID 12005845

IUPACN-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C20H24N4O5S/c1-15-3-5-17(6-4-15)30(27,28)24-11-2-12-29-18(24)14-23-20(26)19(25)22-13-16-7-9-21-10-8-16/h3-10,18H,2,11-14H2,1H3,(H,22,25)(H,23,26)
InChIKeyLYZMCUXOPUWSLX-UHFFFAOYSA-N
MW432.50 g/mol
LogP0.56
Rot. Bonds6

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

N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide (PubChem CID 12005845) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
PubChem CID12005845
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC NameN-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C20H24N4O5S/c1-15-3-5-17(6-4-15)30(27,28)24-11-2-12-29-18(24)14-23-20(26)19(25)22-13-16-7-9-21-10-8-16/h3-10,18H,2,11-14H2,1H3,(H,22,25)(H,23,26)
InChIKeyLYZMCUXOPUWSLX-UHFFFAOYSA-N
XLogP0.56
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide?
The IUPAC name of N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide (CID 12005845) is N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide.
What is the SMILES notation for N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide?
The canonical SMILES for N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide is Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)cc1.
What is the InChIKey of N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide?
The InChIKey is LYZMCUXOPUWSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-15-3-5-17(6-4-15)30(27,28)24-11-2-12-29-18(24)14-23-20(26)19(25)22-13-16-7-9-21-10-8-16/h3-10,18H,2,11-14H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide?
N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide has a molecular weight of 432.50 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide is sourced from PubChem (CID 12005845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).