4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C14H20IN7O2S2 — CID 119117372

IUPAC4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(S(N)(=O)=O)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H19N7O2S2.HI/c15-13(19-10-11-2-3-12(24-11)25(16,22)23)20-6-8-21(9-7-20)14-17-4-1-5-18-14;/h1-5H,6-10H2,(H2,15,19)(H2,16,22,23);1H
InChIKeySIDXOJZCPKTBEJ-UHFFFAOYSA-N
MW509.40 g/mol
LogP0.44
Rot. Bonds4

About 4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119117372) has the molecular formula C14H20IN7O2S2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119117372
Molecular FormulaC14H20IN7O2S2
Molecular Weight509.40 g/mol
Exact Mass509.02
IUPAC Name4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(S(N)(=O)=O)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H19N7O2S2.HI/c15-13(19-10-11-2-3-12(24-11)25(16,22)23)20-6-8-21(9-7-20)14-17-4-1-5-18-14;/h1-5H,6-10H2,(H2,15,19)(H2,16,22,23);1H
InChIKeySIDXOJZCPKTBEJ-UHFFFAOYSA-N
XLogP0.44
TPSA130.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-[(5-sulfamoylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111031033
N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118304
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119163492
N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120580542
N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119998
N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118449
N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164664
N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119813
4-pyrimidin-2-yl-N'-(quinolin-8-ylmethyl)piperazine-1-carboximidamide
CID 119120834
N'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 119117372) is 4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccc(S(N)(=O)=O)s1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SIDXOJZCPKTBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2S2.HI/c15-13(19-10-11-2-3-12(24-11)25(16,22)23)20-6-8-21(9-7-20)14-17-4-1-5-18-14;/h1-5H,6-10H2,(H2,15,19)(H2,16,22,23);1H.
What are the key properties of 4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.40 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119117372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).