N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide

C20H31N3O2S — CID 119159669

IUPACN-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)N1CCCC2(CCCOC2)C1
InChIInChI=1S/C20H31N3O2S/c1-21-19(22-11-14-26(24)15-18-7-3-2-4-8-18)23-12-5-9-20(16-23)10-6-13-25-17-20/h2-4,7-8H,5-6,9-17H2,1H3,(H,21,22)
InChIKeyJAZKFNXGTZPQCS-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.40
Rot. Bonds5

About N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide

N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide (PubChem CID 119159669) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide.

Molecular Properties

Compound NameN-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide
PubChem CID119159669
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)N1CCCC2(CCCOC2)C1
InChIInChI=1S/C20H31N3O2S/c1-21-19(22-11-14-26(24)15-18-7-3-2-4-8-18)23-12-5-9-20(16-23)10-6-13-25-17-20/h2-4,7-8H,5-6,9-17H2,1H3,(H,21,22)
InChIKeyJAZKFNXGTZPQCS-UHFFFAOYSA-N
XLogP2.40
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide?
The IUPAC name of N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide (CID 119159669) is N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide.
What is the SMILES notation for N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide?
The canonical SMILES for N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide is C/N=C(\NCCS(=O)Cc1ccccc1)N1CCCC2(CCCOC2)C1.
What is the InChIKey of N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide?
The InChIKey is JAZKFNXGTZPQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-21-19(22-11-14-26(24)15-18-7-3-2-4-8-18)23-12-5-9-20(16-23)10-6-13-25-17-20/h2-4,7-8H,5-6,9-17H2,1H3,(H,21,22).
What are the key properties of N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide?
N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide has a molecular weight of 377.55 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfinylethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide is sourced from PubChem (CID 119159669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).