N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C14H26N4O4S — CID 111301589

IUPACN'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCS(C)(=O)=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C14H26N4O4S/c1-15-14(16-5-11-23(2,20)21)18-8-6-17(7-9-18)13(19)12-4-3-10-22-12/h12H,3-11H2,1-2H3,(H,15,16)
InChIKeyRJVCTISSKVOBMG-UHFFFAOYSA-N
MW346.45 g/mol
LogP-1.07
Rot. Bonds4

About N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301589) has the molecular formula C14H26N4O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301589
Molecular FormulaC14H26N4O4S
Molecular Weight346.45 g/mol
Exact Mass346.17
IUPAC NameN'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCS(C)(=O)=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C14H26N4O4S/c1-15-14(16-5-11-23(2,20)21)18-8-6-17(7-9-18)13(19)12-4-3-10-22-12/h12H,3-11H2,1-2H3,(H,15,16)
InChIKeyRJVCTISSKVOBMG-UHFFFAOYSA-N
XLogP-1.07
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide
CID 119131758
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300796
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N-methyl-3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 119131848
N'-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131756
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302541
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301589) is N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(\NCCS(C)(=O)=O)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is RJVCTISSKVOBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O4S/c1-15-14(16-5-11-23(2,20)21)18-8-6-17(7-9-18)13(19)12-4-3-10-22-12/h12H,3-11H2,1-2H3,(H,15,16).
What are the key properties of N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 346.45 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).