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

C17H24IN5OS — CID 111030107

IUPACN'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCOc1ccccc1CC/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C17H23N5OS.HI/c1-23-15-5-3-2-4-14(15)6-7-19-16(18)21-9-11-22(12-10-21)17-20-8-13-24-17;/h2-5,8,13H,6-7,9-12H2,1H3,(H2,18,19);1H
InChIKeyIITDBKBHURESPF-UHFFFAOYSA-N
MW473.38 g/mol
LogP2.45
Rot. Bonds5

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

N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111030107) has the molecular formula C17H24IN5OS and a molecular weight of 473.38 g/mol. Its IUPAC name is N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111030107
Molecular FormulaC17H24IN5OS
Molecular Weight473.38 g/mol
Exact Mass473.07
IUPAC NameN'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCOc1ccccc1CC/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C17H23N5OS.HI/c1-23-15-5-3-2-4-14(15)6-7-19-16(18)21-9-11-22(12-10-21)17-20-8-13-24-17;/h2-5,8,13H,6-7,9-12H2,1H3,(H2,18,19);1H
InChIKeyIITDBKBHURESPF-UHFFFAOYSA-N
XLogP2.45
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 52.45
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-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111034985
N'-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045872
N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111810199
N'-[2-(2-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820606
N'-[3-(2-methylphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803614
N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111811249
N'-[(2-methoxy-3-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111050682
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079001
N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111084049
N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079475
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-[2-(2,6-dimethylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071317

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111030107) is N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is COc1ccccc1CC/N=C(\N)N1CCN(c2nccs2)CC1.I.
What is the InChIKey of N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IITDBKBHURESPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.HI/c1-23-15-5-3-2-4-14(15)6-7-19-16(18)21-9-11-22(12-10-21)17-20-8-13-24-17;/h2-5,8,13H,6-7,9-12H2,1H3,(H2,18,19);1H.
What are the key properties of N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111030107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).