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

C22H31N5S — CID 111512696

IUPACN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
SMILESCCc1cnc(CCN/C(=N\C)N2CCN(C/C=C/c3ccccc3)CC2)s1
InChIInChI=1S/C22H31N5S/c1-3-20-18-25-21(28-20)11-12-24-22(23-2)27-16-14-26(15-17-27)13-7-10-19-8-5-4-6-9-19/h4-10,18H,3,11-17H2,1-2H3,(H,23,24)/b10-7+
InChIKeyBQFWBUUMVWVHDV-JXMROGBWSA-N
MW397.59 g/mol
LogP3.15
Rot. Bonds7

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

N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide (PubChem CID 111512696) has the molecular formula C22H31N5S and a molecular weight of 397.59 g/mol. Its IUPAC name is N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
PubChem CID111512696
Molecular FormulaC22H31N5S
Molecular Weight397.59 g/mol
Exact Mass397.23
IUPAC NameN-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
SMILESCCc1cnc(CCN/C(=N\C)N2CCN(C/C=C/c3ccccc3)CC2)s1
InChIInChI=1S/C22H31N5S/c1-3-20-18-25-21(28-20)11-12-24-22(23-2)27-16-14-26(15-17-27)13-7-10-19-8-5-4-6-9-19/h4-10,18H,3,11-17H2,1-2H3,(H,23,24)/b10-7+
InChIKeyBQFWBUUMVWVHDV-JXMROGBWSA-N
XLogP3.15
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.15
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

N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111465752
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218338
N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide
CID 111218597
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512727
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512349
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218883
N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111218531
3-[[N-methyl-C-[4-(3-phenylprop-2-enyl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111218370
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111218390
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111511341
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
CID 111218335
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111511006

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The IUPAC name of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide (CID 111512696) is N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide is CCc1cnc(CCN/C(=N\C)N2CCN(C/C=C/c3ccccc3)CC2)s1.
What is the InChIKey of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The InChIKey is BQFWBUUMVWVHDV-JXMROGBWSA-N. The full InChI is InChI=1S/C22H31N5S/c1-3-20-18-25-21(28-20)11-12-24-22(23-2)27-16-14-26(15-17-27)13-7-10-19-8-5-4-6-9-19/h4-10,18H,3,11-17H2,1-2H3,(H,23,24)/b10-7+.
What are the key properties of N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide has a molecular weight of 397.59 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111512696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).