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

C20H24N4O6S — CID 16825580

IUPACN-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)cc1
InChIInChI=1S/C20H24N4O6S/c1-29-16-6-8-17(9-7-16)31(27,28)24-11-4-12-30-18(24)14-23-20(26)19(25)22-13-15-5-2-3-10-21-15/h2-3,5-10,18H,4,11-14H2,1H3,(H,22,25)(H,23,26)
InChIKeyUPQMFLQLEDSUPC-UHFFFAOYSA-N
MW448.50 g/mol
LogP0.26
Rot. Bonds7

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

N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide (PubChem CID 16825580) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
PubChem CID16825580
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC NameN-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)cc1
InChIInChI=1S/C20H24N4O6S/c1-29-16-6-8-17(9-7-16)31(27,28)24-11-4-12-30-18(24)14-23-20(26)19(25)22-13-15-5-2-3-10-21-15/h2-3,5-10,18H,4,11-14H2,1H3,(H,22,25)(H,23,26)
InChIKeyUPQMFLQLEDSUPC-UHFFFAOYSA-N
XLogP0.26
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide (CID 16825580) is N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide is COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
The InChIKey is UPQMFLQLEDSUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-29-16-6-8-17(9-7-16)31(27,28)24-11-4-12-30-18(24)14-23-20(26)19(25)22-13-15-5-2-3-10-21-15/h2-3,5-10,18H,4,11-14H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide has a molecular weight of 448.50 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 16825580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).