N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C17H26BrIN4O2S — CID 111301714

IUPACN'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)cs1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H25BrN4O2S.HI/c1-2-19-17(20-11-14-10-13(18)12-25-14)22-7-5-21(6-8-22)16(23)15-4-3-9-24-15;/h10,12,15H,2-9,11H2,1H3,(H,19,20);1H
InChIKeyQUSKRWIKCFVDGB-UHFFFAOYSA-N
MW557.30 g/mol
LogP2.92
Rot. Bonds4

About N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111301714) has the molecular formula C17H26BrIN4O2S and a molecular weight of 557.30 g/mol. Its IUPAC name is N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111301714
Molecular FormulaC17H26BrIN4O2S
Molecular Weight557.30 g/mol
Exact Mass556.00
IUPAC NameN'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)cs1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H25BrN4O2S.HI/c1-2-19-17(20-11-14-10-13(18)12-25-14)22-7-5-21(6-8-22)16(23)15-4-3-9-24-15;/h10,12,15H,2-9,11H2,1H3,(H,19,20);1H
InChIKeyQUSKRWIKCFVDGB-UHFFFAOYSA-N
XLogP2.92
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.30
LogP ≤ 52.92
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111300696
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 111300697
N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302633
N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300766
N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301280
N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111302262
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300694
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300277
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300772
N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301024

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111301714) is N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(Br)cs1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QUSKRWIKCFVDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O2S.HI/c1-2-19-17(20-11-14-10-13(18)12-25-14)22-7-5-21(6-8-22)16(23)15-4-3-9-24-15;/h10,12,15H,2-9,11H2,1H3,(H,19,20);1H.
What are the key properties of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 557.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111301714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).