4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide

C19H27ClIN5S — CID 109402714

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)N1CCN(Cc2ccc(Cl)s2)CC1.I
InChIInChI=1S/C19H26ClN5S.HI/c1-15-13-22-7-5-16(15)6-8-23-19(21-2)25-11-9-24(10-12-25)14-17-3-4-18(20)26-17;/h3-5,7,13H,6,8-12,14H2,1-2H3,(H,21,23);1H
InChIKeyXLKWEFLFYJKGHK-UHFFFAOYSA-N
MW519.88 g/mol
LogP3.66
Rot. Bonds5

About 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide

4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109402714) has the molecular formula C19H27ClIN5S and a molecular weight of 519.88 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID109402714
Molecular FormulaC19H27ClIN5S
Molecular Weight519.88 g/mol
Exact Mass519.07
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)N1CCN(Cc2ccc(Cl)s2)CC1.I
InChIInChI=1S/C19H26ClN5S.HI/c1-15-13-22-7-5-16(15)6-8-23-19(21-2)25-11-9-24(10-12-25)14-17-3-4-18(20)26-17;/h3-5,7,13H,6,8-12,14H2,1-2H3,(H,21,23);1H
InChIKeyXLKWEFLFYJKGHK-UHFFFAOYSA-N
XLogP3.66
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.88
LogP ≤ 53.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
CID 109400703
N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111358853
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109402822
N-(2-methoxyethyl)-2-[4-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 109403354
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
CID 109402759
4-(furan-2-carbonyl)-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109401344
4-[(5-chlorothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111358850
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443472
ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162821
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 109406181
4-(2-methoxyphenyl)-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
CID 109401145
2-ethyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486754

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 109402714) is 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccncc1C)N1CCN(Cc2ccc(Cl)s2)CC1.I.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XLKWEFLFYJKGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5S.HI/c1-15-13-22-7-5-16(15)6-8-23-19(21-2)25-11-9-24(10-12-25)14-17-3-4-18(20)26-17;/h3-5,7,13H,6,8-12,14H2,1-2H3,(H,21,23);1H.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 519.88 g/mol, XLogP of 3.66, 5 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'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109402714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).