ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C15H24ClIN4O2S — CID 111162821

IUPACethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCc2ccc(Cl)s2)CC1.I
InChIInChI=1S/C15H23ClN4O2S.HI/c1-3-22-15(21)20-10-8-19(9-11-20)14(17-2)18-7-6-12-4-5-13(16)23-12;/h4-5H,3,6-11H2,1-2H3,(H,17,18);1H
InChIKeyISNRSCOQHWVWRX-UHFFFAOYSA-N
MW486.81 g/mol
LogP2.91
Rot. Bonds4

About ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111162821) has the molecular formula C15H24ClIN4O2S and a molecular weight of 486.81 g/mol. Its IUPAC name is ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111162821
Molecular FormulaC15H24ClIN4O2S
Molecular Weight486.81 g/mol
Exact Mass486.04
IUPAC Nameethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCc2ccc(Cl)s2)CC1.I
InChIInChI=1S/C15H23ClN4O2S.HI/c1-3-22-15(21)20-10-8-19(9-11-20)14(17-2)18-7-6-12-4-5-13(16)23-12;/h4-5H,3,6-11H2,1-2H3,(H,17,18);1H
InChIKeyISNRSCOQHWVWRX-UHFFFAOYSA-N
XLogP2.91
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.81
LogP ≤ 52.91
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-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166410
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
ethyl 1-[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154985
N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487566
ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157975
ethyl 4-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164644
N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111358853
N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733201
4-acetyl-N'-[2-(5-chlorothiophen-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962873
ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163413
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109402714
ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328844

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111162821) is ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N/C)NCCc2ccc(Cl)s2)CC1.I.
What is the InChIKey of ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is ISNRSCOQHWVWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O2S.HI/c1-3-22-15(21)20-10-8-19(9-11-20)14(17-2)18-7-6-12-4-5-13(16)23-12;/h4-5H,3,6-11H2,1-2H3,(H,17,18);1H.
What are the key properties of ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 486.81 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111162821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).