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

C16H19IN6S — CID 111052269

IUPACN'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N#Cc1cccc(C/N=C(\N)N2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C16H18N6S.HI/c17-11-13-2-1-3-14(10-13)12-20-15(18)21-5-7-22(8-6-21)16-19-4-9-23-16;/h1-4,9-10H,5-8,12H2,(H2,18,20);1H
InChIKeyCLNOIPVDZIFTPF-UHFFFAOYSA-N
MW454.34 g/mol
LogP2.27
Rot. Bonds3

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

N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111052269) has the molecular formula C16H19IN6S and a molecular weight of 454.34 g/mol. Its IUPAC name is N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111052269
Molecular FormulaC16H19IN6S
Molecular Weight454.34 g/mol
Exact Mass454.04
IUPAC NameN'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N#Cc1cccc(C/N=C(\N)N2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C16H18N6S.HI/c17-11-13-2-1-3-14(10-13)12-20-15(18)21-5-7-22(8-6-21)16-19-4-9-23-16;/h1-4,9-10H,5-8,12H2,(H2,18,20);1H
InChIKeyCLNOIPVDZIFTPF-UHFFFAOYSA-N
XLogP2.27
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 52.27
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'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816330
N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051107
N'-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111087198
N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051563
3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058866
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111093343
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
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'-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111041259
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111095769

Frequently Asked Questions

What is the IUPAC name of N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111052269) is N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N#Cc1cccc(C/N=C(\N)N2CCN(c3nccs3)CC2)c1.
What is the InChIKey of N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is CLNOIPVDZIFTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S.HI/c17-11-13-2-1-3-14(10-13)12-20-15(18)21-5-7-22(8-6-21)16-19-4-9-23-16;/h1-4,9-10H,5-8,12H2,(H2,18,20);1H.
What are the key properties of N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 454.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111052269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).