2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C21H31IN6OS — CID 111932347

IUPAC2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccc2)CC1)NCCc1csc(C)n1.I
InChIInChI=1S/C21H30N6OS.HI/c1-17-25-18(16-29-17)8-10-23-21(22-2)24-11-9-20(28)27-14-12-26(13-15-27)19-6-4-3-5-7-19;/h3-7,16H,8-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyDAIJLFOXVFILFS-UHFFFAOYSA-N
MW542.49 g/mol
LogP2.52
Rot. Bonds7

About 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111932347) has the molecular formula C21H31IN6OS and a molecular weight of 542.49 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111932347
Molecular FormulaC21H31IN6OS
Molecular Weight542.49 g/mol
Exact Mass542.13
IUPAC Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccc2)CC1)NCCc1csc(C)n1.I
InChIInChI=1S/C21H30N6OS.HI/c1-17-25-18(16-29-17)8-10-23-21(22-2)24-11-9-20(28)27-14-12-26(13-15-27)19-6-4-3-5-7-19;/h3-7,16H,8-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyDAIJLFOXVFILFS-UHFFFAOYSA-N
XLogP2.52
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111934064
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932243
1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111934065
2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981322
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111339898
4-(3-chlorophenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186840
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111897643
2-methyl-1-(2-methylcyclopropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111961272
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325373
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111933328
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932932

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111932347) is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCN(c2ccccc2)CC1)NCCc1csc(C)n1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is DAIJLFOXVFILFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS.HI/c1-17-25-18(16-29-17)8-10-23-21(22-2)24-11-9-20(28)27-14-12-26(13-15-27)19-6-4-3-5-7-19;/h3-7,16H,8-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 542.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111932347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).