N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide

C20H25N3O4S — CID 86804608

IUPACN-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCCS(=O)(=O)N1CC(CNC(=O)c2cccn(Cc3cccc(C)c3)c2=O)C1
InChIInChI=1S/C20H25N3O4S/c1-3-28(26,27)23-13-17(14-23)11-21-19(24)18-8-5-9-22(20(18)25)12-16-7-4-6-15(2)10-16/h4-10,17H,3,11-14H2,1-2H3,(H,21,24)
InChIKeyJJDJVQFXHMMPBW-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.22
Rot. Bonds7

About N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide

N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 86804608) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID86804608
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCCS(=O)(=O)N1CC(CNC(=O)c2cccn(Cc3cccc(C)c3)c2=O)C1
InChIInChI=1S/C20H25N3O4S/c1-3-28(26,27)23-13-17(14-23)11-21-19(24)18-8-5-9-22(20(18)25)12-16-7-4-6-15(2)10-16/h4-10,17H,3,11-14H2,1-2H3,(H,21,24)
InChIKeyJJDJVQFXHMMPBW-UHFFFAOYSA-N
XLogP1.22
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide (CID 86804608) is N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide is CCS(=O)(=O)N1CC(CNC(=O)c2cccn(Cc3cccc(C)c3)c2=O)C1.
What is the InChIKey of N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is JJDJVQFXHMMPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-28(26,27)23-13-17(14-23)11-21-19(24)18-8-5-9-22(20(18)25)12-16-7-4-6-15(2)10-16/h4-10,17H,3,11-14H2,1-2H3,(H,21,24).
What are the key properties of N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide?
N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 86804608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).