1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine

C21H30N6OS — CID 111533403

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C21H30N6OS/c1-3-18-15-24-19(29-18)9-10-23-21(22-2)25-16-20(28)27-13-11-26(12-14-27)17-7-5-4-6-8-17/h4-8,15H,3,9-14,16H2,1-2H3,(H2,22,23,25)
InChIKeyYBPLVTFDQGFPBQ-UHFFFAOYSA-N
MW414.58 g/mol
LogP1.76
Rot. Bonds7

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111533403) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
PubChem CID111533403
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C21H30N6OS/c1-3-18-15-24-19(29-18)9-10-23-21(22-2)25-16-20(28)27-13-11-26(12-14-27)17-7-5-4-6-8-17/h4-8,15H,3,9-14,16H2,1-2H3,(H2,22,23,25)
InChIKeyYBPLVTFDQGFPBQ-UHFFFAOYSA-N
XLogP1.76
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 51.76
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'}

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Related Compounds

2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111533162
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111200102
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111531583
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119139825
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111532663
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111535060
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111532987
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373793
N-benzyl-N-ethyl-2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111532754
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (CID 111533403) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is CCc1cnc(CCN/C(=N\C)NCC(=O)N2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is YBPLVTFDQGFPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-3-18-15-24-19(29-18)9-10-23-21(22-2)25-16-20(28)27-13-11-26(12-14-27)17-7-5-4-6-8-17/h4-8,15H,3,9-14,16H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 414.58 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111533403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).