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

C19H22BrN5S — CID 111361029

IUPAC4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C19H22BrN5S/c1-22-19(23-13-16-4-2-15(12-21)3-5-16)25-10-8-24(9-11-25)14-17-6-7-18(20)26-17/h2-7H,8-11,13-14H2,1H3,(H,22,23)
InChIKeyDCGGZFITJXCORB-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.28
Rot. Bonds4

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

4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111361029) has the molecular formula C19H22BrN5S and a molecular weight of 432.39 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111361029
Molecular FormulaC19H22BrN5S
Molecular Weight432.39 g/mol
Exact Mass431.08
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C19H22BrN5S/c1-22-19(23-13-16-4-2-15(12-21)3-5-16)25-10-8-24(9-11-25)14-17-6-7-18(20)26-17/h2-7H,8-11,13-14H2,1H3,(H,22,23)
InChIKeyDCGGZFITJXCORB-UHFFFAOYSA-N
XLogP3.28
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.28
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-chlorothiophen-2-yl)methyl]-N-[(3-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111358832
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111189029
4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111361032
N-[(4-cyanophenyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218703
2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366636
1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine
CID 111363465
4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 8892929
N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149253
N-[(4-cyanophenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740325
N-[(4-cyanophenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488904
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 109459738
N-[(4-cyanophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443327

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide (CID 111361029) is 4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1ccc(C#N)cc1)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is DCGGZFITJXCORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5S/c1-22-19(23-13-16-4-2-15(12-21)3-5-16)25-10-8-24(9-11-25)14-17-6-7-18(20)26-17/h2-7H,8-11,13-14H2,1H3,(H,22,23).
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 432.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111361029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).