4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide

C21H31N5S — CID 110959917

IUPAC4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1csc(CC)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H31N5S/c1-3-20-24-19(17-27-20)10-11-23-21(22-4-2)26-14-12-25(13-15-26)16-18-8-6-5-7-9-18/h5-9,17H,3-4,10-16H2,1-2H3,(H,22,23)
InChIKeyQIFAUMRGRREUBN-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.03
Rot. Bonds7

About 4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide

4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 110959917) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
PubChem CID110959917
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1csc(CC)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H31N5S/c1-3-20-24-19(17-27-20)10-11-23-21(22-4-2)26-14-12-25(13-15-26)16-18-8-6-5-7-9-18/h5-9,17H,3-4,10-16H2,1-2H3,(H,22,23)
InChIKeyQIFAUMRGRREUBN-UHFFFAOYSA-N
XLogP3.03
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.03
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'}

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Related Compounds

4-acetyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 110963059
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110986255
N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153251
4-benzyl-N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110960202
N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956186
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109458175
4-benzyl-N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 110959693
4-benzyl-N-ethyl-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110960578
N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111826119
N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434229
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110959850
4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110959502

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide (CID 110959917) is 4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide is CCN/C(=N\CCc1csc(CC)n1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is QIFAUMRGRREUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-3-20-24-19(17-27-20)10-11-23-21(22-4-2)26-14-12-25(13-15-26)16-18-8-6-5-7-9-18/h5-9,17H,3-4,10-16H2,1-2H3,(H,22,23).
What are the key properties of 4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 385.58 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110959917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).