N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide

C17H30N4O3S — CID 119132430

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H30N4O3S/c1-4-6-18-17(19-12-15-5-11-25(23,24)13-15)21-9-7-20(8-10-21)16(22)14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)
InChIKeyUXLUJOKWSBEZAI-UHFFFAOYSA-N
MW370.52 g/mol
LogP0.35
Rot. Bonds5

About N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide

N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide (PubChem CID 119132430) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide
PubChem CID119132430
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H30N4O3S/c1-4-6-18-17(19-12-15-5-11-25(23,24)13-15)21-9-7-20(8-10-21)16(22)14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)
InChIKeyUXLUJOKWSBEZAI-UHFFFAOYSA-N
XLogP0.35
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119132417
N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130205
N'-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130079
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130788
N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide
CID 119143096
N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143095
methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate
CID 119139929
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109
4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111177360
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165048
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220795
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139285

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide (CID 119132430) is N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide is C=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide?
The InChIKey is UXLUJOKWSBEZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S/c1-4-6-18-17(19-12-15-5-11-25(23,24)13-15)21-9-7-20(8-10-21)16(22)14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19).
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide has a molecular weight of 370.52 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide is sourced from PubChem (CID 119132430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).