N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H22IN5OS — CID 111062967

IUPACN'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1Cc2ccccc2O1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H21N5OS.HI/c18-16(20-12-14-11-13-3-1-2-4-15(13)23-14)21-6-8-22(9-7-21)17-19-5-10-24-17;/h1-5,10,14H,6-9,11-12H2,(H2,18,20);1H
InChIKeyASBHJCCICUCKBL-UHFFFAOYSA-N
MW471.37 g/mol
LogP2.20
Rot. Bonds3

About N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111062967) has the molecular formula C17H22IN5OS and a molecular weight of 471.37 g/mol. Its IUPAC name is N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111062967
Molecular FormulaC17H22IN5OS
Molecular Weight471.37 g/mol
Exact Mass471.06
IUPAC NameN'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1Cc2ccccc2O1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H21N5OS.HI/c18-16(20-12-14-11-13-3-1-2-4-15(13)23-14)21-6-8-22(9-7-21)17-19-5-10-24-17;/h1-5,10,14H,6-9,11-12H2,(H2,18,20);1H
InChIKeyASBHJCCICUCKBL-UHFFFAOYSA-N
XLogP2.20
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 52.20
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'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111073461
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)morpholine-4-carboximidamide
CID 111062908
N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111823690
N'-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111088817
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111090444
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898
N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111809397
N'-[2-(2,6-dimethylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071317
N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026582
N'-(2-phenylmethoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111600690

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111062967) is N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1Cc2ccccc2O1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ASBHJCCICUCKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS.HI/c18-16(20-12-14-11-13-3-1-2-4-15(13)23-14)21-6-8-22(9-7-21)17-19-5-10-24-17;/h1-5,10,14H,6-9,11-12H2,(H2,18,20);1H.
What are the key properties of N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 471.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111062967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).