4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide

C19H22ClN5S — CID 111358832

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(C#N)c1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C19H22ClN5S/c1-22-19(23-13-16-4-2-3-15(11-16)12-21)25-9-7-24(8-10-25)14-17-5-6-18(20)26-17/h2-6,11H,7-10,13-14H2,1H3,(H,22,23)
InChIKeyVZLDCSXESHVDDR-UHFFFAOYSA-N
MW387.94 g/mol
LogP3.17
Rot. Bonds4

About 4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide

4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111358832) has the molecular formula C19H22ClN5S and a molecular weight of 387.94 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111358832
Molecular FormulaC19H22ClN5S
Molecular Weight387.94 g/mol
Exact Mass387.13
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(C#N)c1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C19H22ClN5S/c1-22-19(23-13-16-4-2-3-15(11-16)12-21)25-9-7-24(8-10-25)14-17-5-6-18(20)26-17/h2-6,11H,7-10,13-14H2,1H3,(H,22,23)
InChIKeyVZLDCSXESHVDDR-UHFFFAOYSA-N
XLogP3.17
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 53.17
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-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111361029
N-[(3-chlorophenyl)methyl]-4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 25468861
4-[(5-chlorothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111358850
N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111358853
N-[(3-cyanophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727573
4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119139715
3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110959660
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111189029
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516988
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109402714
4-benzyl-N'-methyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959518
N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749292

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide (CID 111358832) is 4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1cccc(C#N)c1)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is VZLDCSXESHVDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5S/c1-22-19(23-13-16-4-2-3-15(11-16)12-21)25-9-7-24(8-10-25)14-17-5-6-18(20)26-17/h2-6,11H,7-10,13-14H2,1H3,(H,22,23).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 387.94 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111358832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).