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

C18H29N5O3S — CID 111186066

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C18H29N5O3S/c1-19-18(20-6-7-21-12-14-27(25,26)15-13-21)23-10-8-22(9-11-23)16-4-2-3-5-17(16)24/h2-5,24H,6-15H2,1H3,(H,19,20)
InChIKeyZYHXPVYEUNCUAT-UHFFFAOYSA-N
MW395.53 g/mol
LogP-0.18
Rot. Bonds4

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

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111186066) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111186066
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C18H29N5O3S/c1-19-18(20-6-7-21-12-14-27(25,26)15-13-21)23-10-8-22(9-11-23)16-4-2-3-5-17(16)24/h2-5,24H,6-15H2,1H3,(H,19,20)
InChIKeyZYHXPVYEUNCUAT-UHFFFAOYSA-N
XLogP-0.18
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 5-0.18
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'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185206
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947468
4-(2-hydroxyphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111185396
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111186056
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184817
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111186234
4-(2-hydroxyphenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111186368
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168602
4-(2-hydroxyphenyl)-N-(5-methoxypentyl)-N'-methylpiperazine-1-carboximidamide
CID 111185592
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111186066) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is ZYHXPVYEUNCUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-19-18(20-6-7-21-12-14-27(25,26)15-13-21)23-10-8-22(9-11-23)16-4-2-3-5-17(16)24/h2-5,24H,6-15H2,1H3,(H,19,20).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 395.53 g/mol, XLogP of -0.18, 4 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]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111186066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).