N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H28IN5OS — CID 111811249

IUPACN'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCC(C)c1ccccc1OCC/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C19H27N5OS.HI/c1-15(2)16-5-3-4-6-17(16)25-13-7-21-18(20)23-9-11-24(12-10-23)19-22-8-14-26-19;/h3-6,8,14-15H,7,9-13H2,1-2H3,(H2,20,21);1H
InChIKeyMWUDHOORXKSBRT-UHFFFAOYSA-N
MW501.44 g/mol
LogP3.40
Rot. Bonds6

About N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111811249) has the molecular formula C19H28IN5OS and a molecular weight of 501.44 g/mol. Its IUPAC name is N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111811249
Molecular FormulaC19H28IN5OS
Molecular Weight501.44 g/mol
Exact Mass501.11
IUPAC NameN'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCC(C)c1ccccc1OCC/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C19H27N5OS.HI/c1-15(2)16-5-3-4-6-17(16)25-13-7-21-18(20)23-9-11-24(12-10-23)19-22-8-14-26-19;/h3-6,8,14-15H,7,9-13H2,1-2H3,(H2,20,21);1H
InChIKeyMWUDHOORXKSBRT-UHFFFAOYSA-N
XLogP3.40
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[3-(2-methylphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803614
N'-[2-(2,6-dimethylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071317
N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111030107
N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111035771
N'-(2-phenylmethoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111600690
N'-[2-(2-propan-2-ylphenoxy)ethyl]morpholine-4-carboximidamide
CID 111811204
N'-(3-propan-2-yloxypropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111026160
N'-[2-(2-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820606
N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111089021
N'-(2-butoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111075048
N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111084049
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111811249) is N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CC(C)c1ccccc1OCC/N=C(\N)N1CCN(c2nccs2)CC1.I.
What is the InChIKey of N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is MWUDHOORXKSBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.HI/c1-15(2)16-5-3-4-6-17(16)25-13-7-21-18(20)23-9-11-24(12-10-23)19-22-8-14-26-19;/h3-6,8,14-15H,7,9-13H2,1-2H3,(H2,20,21);1H.
What are the key properties of N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 501.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111811249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).