N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide

C19H24N4O4S — CID 87100228

IUPACN'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(/C(N)=N/O)CC3)cn2)cc1
InChIInChI=1S/C19H24N4O4S/c1-28(25,26)17-5-2-15(3-6-17)18-7-4-16(12-21-18)27-13-14-8-10-23(11-9-14)19(20)22-24/h2-7,12,14,24H,8-11,13H2,1H3,(H2,20,22)
InChIKeyVPGHZXNHJNMETC-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.95
Rot. Bonds5

About N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide

N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide (PubChem CID 87100228) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide
PubChem CID87100228
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(/C(N)=N/O)CC3)cn2)cc1
InChIInChI=1S/C19H24N4O4S/c1-28(25,26)17-5-2-15(3-6-17)18-7-4-16(12-21-18)27-13-14-8-10-23(11-9-14)19(20)22-24/h2-7,12,14,24H,8-11,13H2,1H3,(H2,20,22)
InChIKeyVPGHZXNHJNMETC-UHFFFAOYSA-N
XLogP1.95
TPSA118.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide
CID 86663677
4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
CID 91186698
propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 24993713
furan-2-yl-[4-[2-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]methanone
CID 142782103
propan-2-yl 4-[[6-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24992753
propan-2-yl 4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 59177825
propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66672619
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile
CID 86638736
[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 90017093
[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 25100924
1-[[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 90018618
2-[4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-amine
CID 71657364

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide?
The IUPAC name of N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide (CID 87100228) is N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(/C(N)=N/O)CC3)cn2)cc1.
What is the InChIKey of N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide?
The InChIKey is VPGHZXNHJNMETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-28(25,26)17-5-2-15(3-6-17)18-7-4-16(12-21-18)27-13-14-8-10-23(11-9-14)19(20)22-24/h2-7,12,14,24H,8-11,13H2,1H3,(H2,20,22).
What are the key properties of N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide?
N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide has a molecular weight of 404.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide is sourced from PubChem (CID 87100228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).