N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide

C16H31N5O4S — CID 119131758

IUPACN'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCS(=O)(=O)NC(C)C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H31N5O4S/c1-13(2)19-26(23,24)12-6-18-16(17-3)21-9-7-20(8-10-21)15(22)14-5-4-11-25-14/h13-14,19H,4-12H2,1-3H3,(H,17,18)
InChIKeyPQICTCVKAVNABL-UHFFFAOYSA-N
MW389.52 g/mol
LogP-0.79
Rot. Bonds6

About N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide

N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide (PubChem CID 119131758) has the molecular formula C16H31N5O4S and a molecular weight of 389.52 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide
PubChem CID119131758
Molecular FormulaC16H31N5O4S
Molecular Weight389.52 g/mol
Exact Mass389.21
IUPAC NameN'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCS(=O)(=O)NC(C)C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H31N5O4S/c1-13(2)19-26(23,24)12-6-18-16(17-3)21-9-7-20(8-10-21)15(22)14-5-4-11-25-14/h13-14,19H,4-12H2,1-3H3,(H,17,18)
InChIKeyPQICTCVKAVNABL-UHFFFAOYSA-N
XLogP-0.79
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 5-0.79
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'}

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Related Compounds

N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
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
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028
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-3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 119131848
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N-[4-(2-methoxyethoxy)butyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300876
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302541
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-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide (CID 119131758) is N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide is C/N=C(\NCCS(=O)(=O)NC(C)C)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide?
The InChIKey is PQICTCVKAVNABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O4S/c1-13(2)19-26(23,24)12-6-18-16(17-3)21-9-7-20(8-10-21)15(22)14-5-4-11-25-14/h13-14,19H,4-12H2,1-3H3,(H,17,18).
What are the key properties of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide?
N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide has a molecular weight of 389.52 g/mol, XLogP of -0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119131758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).