4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C18H29ClIN5O2S — CID 111186948

IUPAC4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H28ClN5O2S.HI/c1-2-20-18(21-7-9-24-8-4-14-27(24,25)26)23-12-10-22(11-13-23)17-6-3-5-16(19)15-17;/h3,5-6,15H,2,4,7-14H2,1H3,(H,20,21);1H
InChIKeyQLKJLAMYMUVTCH-UHFFFAOYSA-N
MW541.89 g/mol
LogP2.08
Rot. Bonds5

About 4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111186948) has the molecular formula C18H29ClIN5O2S and a molecular weight of 541.89 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111186948
Molecular FormulaC18H29ClIN5O2S
Molecular Weight541.89 g/mol
Exact Mass541.08
IUPAC Name4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H28ClN5O2S.HI/c1-2-20-18(21-7-9-24-8-4-14-27(24,25)26)23-12-10-22(11-13-23)17-6-3-5-16(19)15-17;/h3,5-6,15H,2,4,7-14H2,1H3,(H,20,21);1H
InChIKeyQLKJLAMYMUVTCH-UHFFFAOYSA-N
XLogP2.08
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.89
LogP ≤ 52.08
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-(3-chlorophenyl)-N-ethyl-N'-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 111186955
4-(3-chlorophenyl)-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111186488
4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186614
4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186472
4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111186811
4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111186613
2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111186907
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide
CID 111186611
N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111421386
4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186550
N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379150

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 111186948) is 4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCN1CCCS1(=O)=O)N1CCN(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is QLKJLAMYMUVTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5O2S.HI/c1-2-20-18(21-7-9-24-8-4-14-27(24,25)26)23-12-10-22(11-13-23)17-6-3-5-16(19)15-17;/h3,5-6,15H,2,4,7-14H2,1H3,(H,20,21);1H.
What are the key properties of 4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 541.89 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111186948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).