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

C20H28N6OS — CID 111523938

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

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111523938) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
• PubChem CID: 111523938
• Molecular Formula: C20H28N6OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.20
• IUPAC Name: 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
• SMILES: CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCc1ncc(C)s1
• InChI: InChI=1S/C20H28N6OS/c1-3-21-20(23-14-18-22-13-16(2)28-18)24-15-19(27)26-11-9-25(10-12-26)17-7-5-4-6-8-17/h4-8,13H,3,9-12,14-15H2,1-2H3,(H2,21,23,24)
• InChIKey: KWXOPJRYXOPOMJ-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?

The IUPAC name of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (CID 111523938) is 1-ethyl-3-[(5-methyl-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-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?

The canonical SMILES for 1-ethyl-3-[(5-methyl-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(C)s1.

What is the InChIKey of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?

The InChIKey is KWXOPJRYXOPOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-3-21-20(23-14-18-22-13-16(2)28-18)24-15-19(27)26-11-9-25(10-12-26)17-7-5-4-6-8-17/h4-8,13H,3,9-12,14-15H2,1-2H3,(H2,21,23,24).

What are the key properties of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 400.55 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111523938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).