N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C17H21N7S — CID 111033452

IUPACN'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCn1c(C/N=C(\N)N2CCN(c3nccs3)CC2)nc2ccccc21
InChIInChI=1S/C17H21N7S/c1-22-14-5-3-2-4-13(14)21-15(22)12-20-16(18)23-7-9-24(10-8-23)17-19-6-11-25-17/h2-6,11H,7-10,12H2,1H3,(H2,18,20)
InChIKeyOSTRECXVRJYJOH-UHFFFAOYSA-N
MW355.47 g/mol
LogP1.67
Rot. Bonds3

About N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111033452) has the molecular formula C17H21N7S and a molecular weight of 355.47 g/mol. Its IUPAC name is N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111033452
Molecular FormulaC17H21N7S
Molecular Weight355.47 g/mol
Exact Mass355.16
IUPAC NameN'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCn1c(C/N=C(\N)N2CCN(c3nccs3)CC2)nc2ccccc21
InChIInChI=1S/C17H21N7S/c1-22-14-5-3-2-4-13(14)21-15(22)12-20-16(18)23-7-9-24(10-8-23)17-19-6-11-25-17/h2-6,11H,7-10,12H2,1H3,(H2,18,20)
InChIKeyOSTRECXVRJYJOH-UHFFFAOYSA-N
XLogP1.67
TPSA75.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111818029
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490
N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898
N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111810199
N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111809397
N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111817449
N'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 110027055
N'-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111600781
N'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 110027054
N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111084049
N'-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045872

Frequently Asked Questions

What is the IUPAC name of N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111033452) is N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is Cn1c(C/N=C(\N)N2CCN(c3nccs3)CC2)nc2ccccc21.
What is the InChIKey of N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is OSTRECXVRJYJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7S/c1-22-14-5-3-2-4-13(14)21-15(22)12-20-16(18)23-7-9-24(10-8-23)17-19-6-11-25-17/h2-6,11H,7-10,12H2,1H3,(H2,18,20).
What are the key properties of N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 355.47 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111033452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).