N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

C19H31N5O3S — CID 111185206

IUPACN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C19H31N5O3S/c1-2-20-19(21-7-8-22-13-15-28(26,27)16-14-22)24-11-9-23(10-12-24)17-5-3-4-6-18(17)25/h3-6,25H,2,7-16H2,1H3,(H,20,21)
InChIKeyISTPAOKOGLSVPD-UHFFFAOYSA-N
MW409.56 g/mol
LogP0.21
Rot. Bonds5

About N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 111185206) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
PubChem CID111185206
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC NameN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C19H31N5O3S/c1-2-20-19(21-7-8-22-13-15-28(26,27)16-14-22)24-11-9-23(10-12-24)17-5-3-4-6-18(17)25/h3-6,25H,2,7-16H2,1H3,(H,20,21)
InChIKeyISTPAOKOGLSVPD-UHFFFAOYSA-N
XLogP0.21
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-4-(2-hydroxyphenyl)-N'-[2-(4-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186028
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186066
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165408
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111186292
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218889
tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111185755
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185280
N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111185314
N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111184699
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide
CID 111185108

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 111185206) is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The InChIKey is ISTPAOKOGLSVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-2-20-19(21-7-8-22-13-15-28(26,27)16-14-22)24-11-9-23(10-12-24)17-5-3-4-6-18(17)25/h3-6,25H,2,7-16H2,1H3,(H,20,21).
What are the key properties of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 409.56 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111185206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).