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

C21H30N6OS — CID 111535060

IUPAC1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCc1ncc(CC)s1
InChIInChI=1S/C21H30N6OS/c1-3-18-14-23-19(29-18)15-24-21(22-4-2)25-16-20(28)27-12-10-26(11-13-27)17-8-6-5-7-9-17/h5-9,14H,3-4,10-13,15-16H2,1-2H3,(H2,22,24,25)
InChIKeyNMSQYYDBSXJYGP-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.11
Rot. Bonds7

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

1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111535060) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
PubChem CID111535060
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCc1ncc(CC)s1
InChIInChI=1S/C21H30N6OS/c1-3-18-14-23-19(29-18)15-24-21(22-4-2)25-16-20(28)27-12-10-26(11-13-27)17-8-6-5-7-9-17/h5-9,14H,3-4,10-13,15-16H2,1-2H3,(H2,22,24,25)
InChIKeyNMSQYYDBSXJYGP-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111523938
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111523937
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674812
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110981133
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111533403
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111532840
2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517398
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111524419
1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111945463
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111532987

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (CID 111535060) is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is NMSQYYDBSXJYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-3-18-14-23-19(29-18)15-24-21(22-4-2)25-16-20(28)27-12-10-26(11-13-27)17-8-6-5-7-9-17/h5-9,14H,3-4,10-13,15-16H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 414.58 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111535060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).