N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide

C10H19N3O3S — CID 77108950

IUPACN'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCOCC(=O)N1CCC(SC)(C(N)=NO)CC1
InChIInChI=1S/C10H19N3O3S/c1-16-7-8(14)13-5-3-10(17-2,4-6-13)9(11)12-15/h15H,3-7H2,1-2H3,(H2,11,12)
InChIKeyXZCLJGCCMVTEAW-UHFFFAOYSA-N
MW261.35 g/mol
LogP0.10
Rot. Bonds4

About N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide

N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide (PubChem CID 77108950) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide
PubChem CID77108950
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC NameN'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCOCC(=O)N1CCC(SC)(C(N)=NO)CC1
InChIInChI=1S/C10H19N3O3S/c1-16-7-8(14)13-5-3-10(17-2,4-6-13)9(11)12-15/h15H,3-7H2,1-2H3,(H2,11,12)
InChIKeyXZCLJGCCMVTEAW-UHFFFAOYSA-N
XLogP0.10
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide (CID 77108950) is N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide is COCC(=O)N1CCC(SC)(C(N)=NO)CC1.
What is the InChIKey of N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide?
The InChIKey is XZCLJGCCMVTEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-16-7-8(14)13-5-3-10(17-2,4-6-13)9(11)12-15/h15H,3-7H2,1-2H3,(H2,11,12).
What are the key properties of N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide?
N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide has a molecular weight of 261.35 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide is sourced from PubChem (CID 77108950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).