N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C15H21IN6O2S2 — CID 111024568

IUPACN'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H20N6O2S2.HI/c16-14(19-11-12-1-3-13(4-2-12)25(17,22)23)20-6-8-21(9-7-20)15-18-5-10-24-15;/h1-5,10H,6-9,11H2,(H2,16,19)(H2,17,22,23);1H
InChIKeyJILPOTUMTDMDCF-UHFFFAOYSA-N
MW508.41 g/mol
LogP1.05
Rot. Bonds4

About N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111024568) has the molecular formula C15H21IN6O2S2 and a molecular weight of 508.41 g/mol. Its IUPAC name is N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111024568
Molecular FormulaC15H21IN6O2S2
Molecular Weight508.41 g/mol
Exact Mass508.02
IUPAC NameN'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H20N6O2S2.HI/c16-14(19-11-12-1-3-13(4-2-12)25(17,22)23)20-6-8-21(9-7-20)15-18-5-10-24-15;/h1-5,10H,6-9,11H2,(H2,16,19)(H2,17,22,23);1H
InChIKeyJILPOTUMTDMDCF-UHFFFAOYSA-N
XLogP1.05
TPSA117.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 51.05
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490
N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111087150
N'-[(3-fluoro-4-hydroxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111817122
4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide
CID 111048544
N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111069445
N-[4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide
CID 111061557
5-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]furan-2-carboxamide
CID 111601304
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111095769
N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75471225
N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898

Frequently Asked Questions

What is the IUPAC name of N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111024568) is N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JILPOTUMTDMDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S2.HI/c16-14(19-11-12-1-3-13(4-2-12)25(17,22)23)20-6-8-21(9-7-20)15-18-5-10-24-15;/h1-5,10H,6-9,11H2,(H2,16,19)(H2,17,22,23);1H.
What are the key properties of N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.41 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111024568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).