1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide

C22H28N4O5S — CID 126721346

IUPAC1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCN2CCS(=O)(=O)CC2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C22H28N4O5S/c1-23-21(28)19-14-18(16-26(22(19)29)15-17-6-3-2-4-7-17)20(27)24-8-5-9-25-10-12-32(30,31)13-11-25/h2-4,6-7,14,16H,5,8-13,15H2,1H3,(H,23,28)(H,24,27)
InChIKeyQBHIEALMUASAES-UHFFFAOYSA-N
MW460.56 g/mol
LogP0.11
Rot. Bonds8

About 1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide

1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide (PubChem CID 126721346) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
PubChem CID126721346
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCN2CCS(=O)(=O)CC2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C22H28N4O5S/c1-23-21(28)19-14-18(16-26(22(19)29)15-17-6-3-2-4-7-17)20(27)24-8-5-9-25-10-12-32(30,31)13-11-25/h2-4,6-7,14,16H,5,8-13,15H2,1H3,(H,23,28)(H,24,27)
InChIKeyQBHIEALMUASAES-UHFFFAOYSA-N
XLogP0.11
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-N-methyl-2-oxo-5-N-(3-piperidin-1-ylpropyl)pyridine-3,5-dicarboxamide
CID 126721294
3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propylcarbamic acid
CID 135341859
1-benzyl-3-N-methyl-5-N-[3-(1-methylpiperidin-4-yl)propyl]-2-oxopyridine-3,5-dicarboxamide
CID 126721311
1-benzyl-5-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126739590
1-benzyl-2-oxo-5-N-[3-(1-propylpiperidin-4-yl)propyl]pyridine-3,5-dicarboxamide
CID 163805471
1-benzyl-3-N-methyl-2-oxo-5-N-[2-(1H-pyrazol-4-yl)ethyl]pyridine-3,5-dicarboxamide
CID 129022866
1-benzyl-N-methyl-5-[4-(1-methylpiperidin-4-yl)butanoyl]-2-oxopyridine-3-carboxamide
CID 159534697
tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate
CID 126721219
5-[1-[3-(1-acetylpiperidin-4-yl)propylamino]ethenyl]-1-benzyl-N-methyl-2-oxopyridine-3-carboxamide
CID 145279448
1-benzyl-5-N-[(1R,2R)-2-hydroxycyclohexyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 139538101
1-benzyl-3-N-methyl-2-oxo-5-N-pyridazin-4-ylpyridine-3,5-dicarboxamide
CID 135341776
1-benzyl-5-N-[(1S,3R)-3-hydroxycyclohexyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 135323832

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?
The IUPAC name of 1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide (CID 126721346) is 1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide.
What is the SMILES notation for 1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?
The canonical SMILES for 1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide is CNC(=O)c1cc(C(=O)NCCCN2CCS(=O)(=O)CC2)cn(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?
The InChIKey is QBHIEALMUASAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-23-21(28)19-14-18(16-26(22(19)29)15-17-6-3-2-4-7-17)20(27)24-8-5-9-25-10-12-32(30,31)13-11-25/h2-4,6-7,14,16H,5,8-13,15H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide?
1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide has a molecular weight of 460.56 g/mol, XLogP of 0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide is sourced from PubChem (CID 126721346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).