N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide

C21H30IN5S — CID 111218346

IUPACN-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C21H29N5S.HI/c1-3-22-21(23-16-20-18(2)24-17-27-20)26-14-12-25(13-15-26)11-7-10-19-8-5-4-6-9-19;/h4-10,17H,3,11-16H2,1-2H3,(H,22,23);1H/b10-7+;
InChIKeyFJDOQLOQCRFPDC-HCUGZAAXSA-N
MW511.48 g/mol
LogP3.87
Rot. Bonds6

About N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111218346) has the molecular formula C21H30IN5S and a molecular weight of 511.48 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111218346
Molecular FormulaC21H30IN5S
Molecular Weight511.48 g/mol
Exact Mass511.13
IUPAC NameN-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C21H29N5S.HI/c1-3-22-21(23-16-20-18(2)24-17-27-20)26-14-12-25(13-15-26)11-7-10-19-8-5-4-6-9-19;/h4-10,17H,3,11-16H2,1-2H3,(H,22,23);1H/b10-7+;
InChIKeyFJDOQLOQCRFPDC-HCUGZAAXSA-N
XLogP3.87
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 53.87
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-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111218810
N-ethyl-2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111218433
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111218442
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111218450
ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164613
methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111218792
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide
CID 111218565
N-ethyl-3,5-dimethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-1-carboximidamide
CID 111154543
N-ethyl-N'-(3-methylsulfonylpropyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218607
methyl 5-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111218286
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450894
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218889

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (CID 111218346) is N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1scnc1C)N1CCN(C/C=C/c2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FJDOQLOQCRFPDC-HCUGZAAXSA-N. The full InChI is InChI=1S/C21H29N5S.HI/c1-3-22-21(23-16-20-18(2)24-17-27-20)26-14-12-25(13-15-26)11-7-10-19-8-5-4-6-9-19;/h4-10,17H,3,11-16H2,1-2H3,(H,22,23);1H/b10-7+;.
What are the key properties of N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 511.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111218346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).