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

C17H24IN5OS — CID 111095769

IUPACN'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1C.I
InChIInChI=1S/C17H23N5OS.HI/c1-13-11-14(3-4-15(13)23-2)12-20-16(18)21-6-8-22(9-7-21)17-19-5-10-24-17;/h3-5,10-11H,6-9,12H2,1-2H3,(H2,18,20);1H
InChIKeyXPSQKXSKKHQPCO-UHFFFAOYSA-N
MW473.38 g/mol
LogP2.72
Rot. Bonds4

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

N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111095769) has the molecular formula C17H24IN5OS and a molecular weight of 473.38 g/mol. Its IUPAC name is N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111095769
Molecular FormulaC17H24IN5OS
Molecular Weight473.38 g/mol
Exact Mass473.07
IUPAC NameN'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1C.I
InChIInChI=1S/C17H23N5OS.HI/c1-13-11-14(3-4-15(13)23-2)12-20-16(18)21-6-8-22(9-7-21)17-19-5-10-24-17;/h3-5,10-11H,6-9,12H2,1-2H3,(H2,18,20);1H
InChIKeyXPSQKXSKKHQPCO-UHFFFAOYSA-N
XLogP2.72
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 52.72
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'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111095770
N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111101167
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051871
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111034985
N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490
N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75471225
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[(3-fluoro-4-hydroxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111817122
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111068613
N'-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045872
N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051107

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111095769) is N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is COc1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1C.I.
What is the InChIKey of N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XPSQKXSKKHQPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.HI/c1-13-11-14(3-4-15(13)23-2)12-20-16(18)21-6-8-22(9-7-21)17-19-5-10-24-17;/h3-5,10-11H,6-9,12H2,1-2H3,(H2,18,20);1H.
What are the key properties of N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111095769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).