N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C21H31N7S — CID 111059099

IUPACN'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCCN1CCN(c2ccccc2)CC1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C21H31N7S/c22-20(27-14-16-28(17-15-27)21-24-8-18-29-21)23-7-4-9-25-10-12-26(13-11-25)19-5-2-1-3-6-19/h1-3,5-6,8,18H,4,7,9-17H2,(H2,22,23)
InChIKeyAKEDSOLBWSUPPW-UHFFFAOYSA-N
MW413.60 g/mol
LogP1.79
Rot. Bonds6

About N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111059099) has the molecular formula C21H31N7S and a molecular weight of 413.60 g/mol. Its IUPAC name is N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111059099
Molecular FormulaC21H31N7S
Molecular Weight413.60 g/mol
Exact Mass413.24
IUPAC NameN'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCCN1CCN(c2ccccc2)CC1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C21H31N7S/c22-20(27-14-16-28(17-15-27)21-24-8-18-29-21)23-7-4-9-25-10-12-26(13-11-25)19-5-2-1-3-6-19/h1-3,5-6,8,18H,4,7,9-17H2,(H2,22,23)
InChIKeyAKEDSOLBWSUPPW-UHFFFAOYSA-N
XLogP1.79
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
N'-(3-pyrrolidin-1-ylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111034808
N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111092153
N'-(2-piperidin-1-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111036881
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071081
N'-[3-(2-methylphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803614
N'-[3-(2-phenylmethoxyethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 110018499
N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111035771
N'-(2-phenylmethoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111600690
N'-(5-methylhexyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111813196
N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816554

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111059099) is N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\CCCN1CCN(c2ccccc2)CC1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is AKEDSOLBWSUPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7S/c22-20(27-14-16-28(17-15-27)21-24-8-18-29-21)23-7-4-9-25-10-12-26(13-11-25)19-5-2-1-3-6-19/h1-3,5-6,8,18H,4,7,9-17H2,(H2,22,23).
What are the key properties of N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 413.60 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111059099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).