N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H28IN7OS — CID 111083680

IUPACN'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCOCCn1nc(C)c(C/N=C(\N)N2CCN(c3nccs3)CC2)c1C.I
InChIInChI=1S/C17H27N7OS.HI/c1-13-15(14(2)24(21-13)9-10-25-3)12-20-16(18)22-5-7-23(8-6-22)17-19-4-11-26-17;/h4,11H,5-10,12H2,1-3H3,(H2,18,20);1H
InChIKeyABMJQAHGYWOWBY-UHFFFAOYSA-N
MW505.43 g/mol
LogP1.86
Rot. Bonds6

About N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111083680) has the molecular formula C17H28IN7OS and a molecular weight of 505.43 g/mol. Its IUPAC name is N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111083680
Molecular FormulaC17H28IN7OS
Molecular Weight505.43 g/mol
Exact Mass505.11
IUPAC NameN'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCOCCn1nc(C)c(C/N=C(\N)N2CCN(c3nccs3)CC2)c1C.I
InChIInChI=1S/C17H27N7OS.HI/c1-13-15(14(2)24(21-13)9-10-25-3)12-20-16(18)22-5-7-23(8-6-22)17-19-4-11-26-17;/h4,11H,5-10,12H2,1-3H3,(H2,18,20);1H
InChIKeyABMJQAHGYWOWBY-UHFFFAOYSA-N
XLogP1.86
TPSA84.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111083680) is N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is COCCn1nc(C)c(C/N=C(\N)N2CCN(c3nccs3)CC2)c1C.I.
What is the InChIKey of N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ABMJQAHGYWOWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7OS.HI/c1-13-15(14(2)24(21-13)9-10-25-3)12-20-16(18)22-5-7-23(8-6-22)17-19-4-11-26-17;/h4,11H,5-10,12H2,1-3H3,(H2,18,20);1H.
What are the key properties of N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 505.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111083680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).