1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C20H32N8S — CID 111933247

IUPAC1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCc1csc(C)n1
InChIInChI=1S/C20H32N8S/c1-3-21-19(23-10-6-18-16-29-17(2)26-18)22-9-5-11-27-12-14-28(15-13-27)20-24-7-4-8-25-20/h4,7-8,16H,3,5-6,9-15H2,1-2H3,(H2,21,22,23)
InChIKeyJSYITWIUBXBONI-UHFFFAOYSA-N
MW416.60 g/mol
LogP1.55
Rot. Bonds9

About 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111933247) has the molecular formula C20H32N8S and a molecular weight of 416.60 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111933247
Molecular FormulaC20H32N8S
Molecular Weight416.60 g/mol
Exact Mass416.25
IUPAC Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCc1csc(C)n1
InChIInChI=1S/C20H32N8S/c1-3-21-19(23-10-6-18-16-29-17(2)26-18)22-9-5-11-27-12-14-28(15-13-27)20-24-7-4-8-25-20/h4,7-8,16H,3,5-6,9-15H2,1-2H3,(H2,21,22,23)
InChIKeyJSYITWIUBXBONI-UHFFFAOYSA-N
XLogP1.55
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111933328
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111933694
1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111135008
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111194092
1-ethyl-3-pentyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111129216
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111353439
1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111896016
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111209751
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111169830
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933760
1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111341061
2-methyl-4-[2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
CID 91828569

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111933247) is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCc1csc(C)n1.
What is the InChIKey of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is JSYITWIUBXBONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8S/c1-3-21-19(23-10-6-18-16-29-17(2)26-18)22-9-5-11-27-12-14-28(15-13-27)20-24-7-4-8-25-20/h4,7-8,16H,3,5-6,9-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 416.60 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111933247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).