N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide

C17H27N5O2S — CID 111220795

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H27N5O2S/c1-2-18-17(20-13-15-6-12-25(23,24)14-15)22-10-8-21(9-11-22)16-5-3-4-7-19-16/h3-5,7,15H,2,6,8-14H2,1H3,(H,18,20)
InChIKeyGLBJSBVKPJBCBJ-UHFFFAOYSA-N
MW365.50 g/mol
LogP0.60
Rot. Bonds4

About N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111220795) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111220795
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H27N5O2S/c1-2-18-17(20-13-15-6-12-25(23,24)14-15)22-10-8-21(9-11-22)16-5-3-4-7-19-16/h3-5,7,15H,2,6,8-14H2,1H3,(H,18,20)
InChIKeyGLBJSBVKPJBCBJ-UHFFFAOYSA-N
XLogP0.60
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 50.60
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

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-ethyl-N'-[(1-propan-2-ylpiperidin-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219457
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130788
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219663
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119132417
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
N-[2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111220774
N-cyclopropyl-4-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]butanamide
CID 111219601
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 111219245

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111220795) is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is GLBJSBVKPJBCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-2-18-17(20-13-15-6-12-25(23,24)14-15)22-10-8-21(9-11-22)16-5-3-4-7-19-16/h3-5,7,15H,2,6,8-14H2,1H3,(H,18,20).
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 365.50 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111220795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).