1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide

C21H27N4O4S+ — CID 10183459

IUPAC1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide
SMILESCS(=O)(=O)NNC(=O)c1ccc[n+](CC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N4O4S/c1-30(28,29)23-22-21(27)19-8-5-11-24(15-19)16-20(26)25-12-9-18(10-13-25)14-17-6-3-2-4-7-17/h2-8,11,15,18,23H,9-10,12-14,16H2,1H3/p+1
InChIKeyMXQIROOUJWBGKZ-UHFFFAOYSA-O
MW431.54 g/mol
LogP0.65
Rot. Bonds7

About 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide (PubChem CID 10183459) has the molecular formula C21H27N4O4S+ and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide
PubChem CID10183459
Molecular FormulaC21H27N4O4S+
Molecular Weight431.54 g/mol
Exact Mass431.17
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide
SMILESCS(=O)(=O)NNC(=O)c1ccc[n+](CC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N4O4S/c1-30(28,29)23-22-21(27)19-8-5-11-24(15-19)16-20(26)25-12-9-18(10-13-25)14-17-6-3-2-4-7-17/h2-8,11,15,18,23H,9-10,12-14,16H2,1H3/p+1
InChIKeyMXQIROOUJWBGKZ-UHFFFAOYSA-O
XLogP0.65
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 112995482
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1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]propane-1-sulfonamide
CID 112995483
N-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 94035900
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
2-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 60848653
1-(4-benzylpiperidin-1-yl)-2-(cyclohexylamino)ethanone
CID 108993605
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]butane-1-sulfonamide
CID 112995484

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide (CID 10183459) is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide is CS(=O)(=O)NNC(=O)c1ccc[n+](CC(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide?
The InChIKey is MXQIROOUJWBGKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O4S/c1-30(28,29)23-22-21(27)19-8-5-11-24(15-19)16-20(26)25-12-9-18(10-13-25)14-17-6-3-2-4-7-17/h2-8,11,15,18,23H,9-10,12-14,16H2,1H3/p+1.
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide?
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide has a molecular weight of 431.54 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide is sourced from PubChem (CID 10183459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).