N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide

C17H22BrN5S — CID 111220483

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccc(Br)s1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H22BrN5S/c1-19-17(21-9-7-14-5-6-15(18)24-14)23-12-10-22(11-13-23)16-4-2-3-8-20-16/h2-6,8H,7,9-13H2,1H3,(H,19,21)
InChIKeyFVNRAZNOTSPAEO-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.85
Rot. Bonds4

About N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide

N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111220483) has the molecular formula C17H22BrN5S and a molecular weight of 408.37 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111220483
Molecular FormulaC17H22BrN5S
Molecular Weight408.37 g/mol
Exact Mass407.08
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccc(Br)s1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H22BrN5S/c1-19-17(21-9-7-14-5-6-15(18)24-14)23-12-10-22(11-13-23)16-4-2-3-8-20-16/h2-6,8H,7,9-13H2,1H3,(H,19,21)
InChIKeyFVNRAZNOTSPAEO-UHFFFAOYSA-N
XLogP2.85
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.85
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

N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219608
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512727
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219059
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221128
N'-methyl-N-[2-(3-methylphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219325
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221607
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 109391790
N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221143
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate
CID 111220439

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111220483) is N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCCc1ccc(Br)s1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is FVNRAZNOTSPAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5S/c1-19-17(21-9-7-14-5-6-15(18)24-14)23-12-10-22(11-13-23)16-4-2-3-8-20-16/h2-6,8H,7,9-13H2,1H3,(H,19,21).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 408.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111220483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).