N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide

C22H35N5O2S — CID 111218889

IUPACN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H35N5O2S/c1-2-23-22(24-10-12-26-17-19-30(28,29)20-18-26)27-15-13-25(14-16-27)11-6-9-21-7-4-3-5-8-21/h3-9H,2,10-20H2,1H3,(H,23,24)/b9-6+
InChIKeyJPMIOQNWHWKAKH-RMKNXTFCSA-N
MW433.62 g/mol
LogP1.01
Rot. Bonds7

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

N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide (PubChem CID 111218889) has the molecular formula C22H35N5O2S and a molecular weight of 433.62 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
PubChem CID111218889
Molecular FormulaC22H35N5O2S
Molecular Weight433.62 g/mol
Exact Mass433.25
IUPAC NameN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H35N5O2S/c1-2-23-22(24-10-12-26-17-19-30(28,29)20-18-26)27-15-13-25(14-16-27)11-6-9-21-7-4-3-5-8-21/h3-9H,2,10-20H2,1H3,(H,23,24)/b9-6+
InChIKeyJPMIOQNWHWKAKH-RMKNXTFCSA-N
XLogP1.01
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111218433
N-[2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111218601
methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111218792
N-ethyl-N'-(3-methylsulfonylpropyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218607
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185206
methyl 5-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111218286
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218605
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218569
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218306
N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide
CID 111218425
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111218442
1-[3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111218513

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide (CID 111218889) is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide is CCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The InChIKey is JPMIOQNWHWKAKH-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H35N5O2S/c1-2-23-22(24-10-12-26-17-19-30(28,29)20-18-26)27-15-13-25(14-16-27)11-6-9-21-7-4-3-5-8-21/h3-9H,2,10-20H2,1H3,(H,23,24)/b9-6+.
What are the key properties of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide has a molecular weight of 433.62 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111218889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).