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

C19H31FIN5O2S — CID 111165408

IUPACN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C19H30FN5O2S.HI/c1-2-21-19(22-7-8-23-13-15-28(26,27)16-14-23)25-11-9-24(10-12-25)18-5-3-17(20)4-6-18;/h3-6H,2,7-16H2,1H3,(H,21,22);1H
InChIKeyMSSMHPXWUXHSEN-UHFFFAOYSA-N
MW539.46 g/mol
LogP1.26
Rot. Bonds5

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

N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111165408) has the molecular formula C19H31FIN5O2S and a molecular weight of 539.46 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111165408
Molecular FormulaC19H31FIN5O2S
Molecular Weight539.46 g/mol
Exact Mass539.12
IUPAC NameN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C19H30FN5O2S.HI/c1-2-21-19(22-7-8-23-13-15-28(26,27)16-14-23)25-11-9-24(10-12-25)18-5-3-17(20)4-6-18;/h3-6H,2,7-16H2,1H3,(H,21,22);1H
InChIKeyMSSMHPXWUXHSEN-UHFFFAOYSA-N
XLogP1.26
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 51.26
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'}, {'alert_name': 'iodine', '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'-[2-(2,6-dioxopiperidin-1-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111500162
N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111165309
N-[2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111165791
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165006
N-ethyl-4-(4-fluorophenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165344
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165048
3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111165103
N'-(cyclopropylmethyl)-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165188
N-ethyl-4-(4-fluorophenyl)-N'-(5-methoxypentyl)piperazine-1-carboximidamide
CID 111165289
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218889
methyl 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111165026

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111165408) is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is MSSMHPXWUXHSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O2S.HI/c1-2-21-19(22-7-8-23-13-15-28(26,27)16-14-23)25-11-9-24(10-12-25)18-5-3-17(20)4-6-18;/h3-6H,2,7-16H2,1H3,(H,21,22);1H.
What are the key properties of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 1.26, 5 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-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111165408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).