N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C17H22ClIN4O2S — CID 111166410

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)s1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C17H21ClN4O2S.HI/c1-19-17(20-7-6-13-4-5-15(18)25-13)22-10-8-21(9-11-22)16(23)14-3-2-12-24-14;/h2-5,12H,6-11H2,1H3,(H,19,20);1H
InChIKeyCVQZTTUWBCSRKO-UHFFFAOYSA-N
MW508.81 g/mol
LogP3.19
Rot. Bonds4

About N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111166410) has the molecular formula C17H22ClIN4O2S and a molecular weight of 508.81 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111166410
Molecular FormulaC17H22ClIN4O2S
Molecular Weight508.81 g/mol
Exact Mass508.02
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)s1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C17H21ClN4O2S.HI/c1-19-17(20-7-6-13-4-5-15(18)25-13)22-10-8-21(9-11-22)16(23)14-3-2-12-24-14;/h2-5,12H,6-11H2,1H3,(H,19,20);1H
InChIKeyCVQZTTUWBCSRKO-UHFFFAOYSA-N
XLogP3.19
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.81
LogP ≤ 53.19
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

4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162821
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111511341
N-[(5-bromothiophen-2-yl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167920
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111168643
4-(furan-2-carbonyl)-N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111167439
N-[2-[benzyl(methyl)amino]ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167108
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 109391584
4-(furan-2-carbonyl)-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109401344

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111166410) is N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(Cl)s1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is CVQZTTUWBCSRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S.HI/c1-19-17(20-7-6-13-4-5-15(18)25-13)22-10-8-21(9-11-22)16(23)14-3-2-12-24-14;/h2-5,12H,6-11H2,1H3,(H,19,20);1H.
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.81 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).