4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide

C17H29IN4O2S2 — CID 110920625

IUPAC4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/Cc2ccc(S(=O)(=O)N3CCCCC3)s2)CC1.I
InChIInChI=1S/C17H28N4O2S2.HI/c1-14-7-11-20(12-8-14)17(18)19-13-15-5-6-16(24-15)25(22,23)21-9-3-2-4-10-21;/h5-6,14H,2-4,7-13H2,1H3,(H2,18,19);1H
InChIKeyAGUFMRFUYCAWDF-UHFFFAOYSA-N
MW512.48 g/mol
LogP3.09
Rot. Bonds4

About 4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide

4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 110920625) has the molecular formula C17H29IN4O2S2 and a molecular weight of 512.48 g/mol. Its IUPAC name is 4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID110920625
Molecular FormulaC17H29IN4O2S2
Molecular Weight512.48 g/mol
Exact Mass512.08
IUPAC Name4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/Cc2ccc(S(=O)(=O)N3CCCCC3)s2)CC1.I
InChIInChI=1S/C17H28N4O2S2.HI/c1-14-7-11-20(12-8-14)17(18)19-13-15-5-6-16(24-15)25(22,23)21-9-3-2-4-10-21;/h5-6,14H,2-4,7-13H2,1H3,(H2,18,19);1H
InChIKeyAGUFMRFUYCAWDF-UHFFFAOYSA-N
XLogP3.09
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 110919761
N'-[(5-sulfamoylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111031033
1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 100673370
2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111038588
1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038573
1-(5-ethylthiophen-2-yl)sulfonyl-4-methylpiperidine
CID 110755253
N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111143849
2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid
CID 63624288
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227506
N'-[(5-methylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111046068
1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493
2-methyl-N'-[(5-methylsulfonylthiophen-2-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120662205

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 110920625) is 4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide is CC1CCN(/C(N)=N/Cc2ccc(S(=O)(=O)N3CCCCC3)s2)CC1.I.
What is the InChIKey of 4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is AGUFMRFUYCAWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S2.HI/c1-14-7-11-20(12-8-14)17(18)19-13-15-5-6-16(24-15)25(22,23)21-9-3-2-4-10-21;/h5-6,14H,2-4,7-13H2,1H3,(H2,18,19);1H.
What are the key properties of 4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110920625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).