4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide

C17H22ClN5S — CID 111186513

IUPAC4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1scnc1C)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H22ClN5S/c1-13-16(24-12-21-13)11-20-17(19-2)23-8-6-22(7-9-23)15-5-3-4-14(18)10-15/h3-5,10,12H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyXKXCRFZHDQDUBQ-UHFFFAOYSA-N
MW363.92 g/mol
LogP3.00
Rot. Bonds3

About 4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide

4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111186513) has the molecular formula C17H22ClN5S and a molecular weight of 363.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide
PubChem CID111186513
Molecular FormulaC17H22ClN5S
Molecular Weight363.92 g/mol
Exact Mass363.13
IUPAC Name4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1scnc1C)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H22ClN5S/c1-13-16(24-12-21-13)11-20-17(19-2)23-8-6-22(7-9-23)15-5-3-4-14(18)10-15/h3-5,10,12H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyXKXCRFZHDQDUBQ-UHFFFAOYSA-N
XLogP3.00
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.92
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(3-chlorophenyl)-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111511825
4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186736
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119115606
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186922
4-(3-chlorophenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186840
N',4-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111210020
4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111186789
4-(3-chlorophenyl)-N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide
CID 111186759
4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186935
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947432
4-(3-chlorophenyl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111186447

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide (CID 111186513) is 4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1scnc1C)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is XKXCRFZHDQDUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5S/c1-13-16(24-12-21-13)11-20-17(19-2)23-8-6-22(7-9-23)15-5-3-4-14(18)10-15/h3-5,10,12H,6-9,11H2,1-2H3,(H,19,20).
What are the key properties of 4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide?
4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 363.92 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111186513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).