1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide

C22H27N3O5S — CID 126721261

IUPAC1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCC2CCS(=O)(=O)CC2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C22H27N3O5S/c1-23-21(27)19-13-18(15-25(22(19)28)14-17-5-3-2-4-6-17)20(26)24-10-7-16-8-11-31(29,30)12-9-16/h2-6,13,15-16H,7-12,14H2,1H3,(H,23,27)(H,24,26)
InChIKeyJJPIGGVMLZASAL-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.20
Rot. Bonds7

About 1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide

1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide (PubChem CID 126721261) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
PubChem CID126721261
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCC2CCS(=O)(=O)CC2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C22H27N3O5S/c1-23-21(27)19-13-18(15-25(22(19)28)14-17-5-3-2-4-6-17)20(26)24-10-7-16-8-11-31(29,30)12-9-16/h2-6,13,15-16H,7-12,14H2,1H3,(H,23,27)(H,24,26)
InChIKeyJJPIGGVMLZASAL-UHFFFAOYSA-N
XLogP1.20
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?
The IUPAC name of 1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide (CID 126721261) is 1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide.
What is the SMILES notation for 1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?
The canonical SMILES for 1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide is CNC(=O)c1cc(C(=O)NCCC2CCS(=O)(=O)CC2)cn(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?
The InChIKey is JJPIGGVMLZASAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-23-21(27)19-13-18(15-25(22(19)28)14-17-5-3-2-4-6-17)20(26)24-10-7-16-8-11-31(29,30)12-9-16/h2-6,13,15-16H,7-12,14H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?
1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide has a molecular weight of 445.54 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-N-[2-(1,1-dioxothian-4-yl)ethyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide is sourced from PubChem (CID 126721261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).