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

C24H38N6S — CID 111532987

IUPAC1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCc1ncc(CC)s1
InChIInChI=1S/C24H38N6S/c1-3-22-20-28-23(31-22)12-14-27-24(25-4-2)26-13-8-9-15-29-16-18-30(19-17-29)21-10-6-5-7-11-21/h5-7,10-11,20H,3-4,8-9,12-19H2,1-2H3,(H2,25,26,27)
InChIKeyNGDCVQYJIKDSHU-UHFFFAOYSA-N
MW442.68 g/mol
LogP3.41
Rot. Bonds11

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

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (PubChem CID 111532987) has the molecular formula C24H38N6S and a molecular weight of 442.68 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
PubChem CID111532987
Molecular FormulaC24H38N6S
Molecular Weight442.68 g/mol
Exact Mass442.29
IUPAC Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCc1ncc(CC)s1
InChIInChI=1S/C24H38N6S/c1-3-22-20-28-23(31-22)12-14-27-24(25-4-2)26-13-8-9-15-29-16-18-30(19-17-29)21-10-6-5-7-11-21/h5-7,10-11,20H,3-4,8-9,12-19H2,1-2H3,(H2,25,26,27)
InChIKeyNGDCVQYJIKDSHU-UHFFFAOYSA-N
XLogP3.41
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.68
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(4-morpholin-4-ylbutyl)guanidine
CID 111533277
2-(3-anilinopropyl)-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533086
1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111344175
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111933328
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-(2-methoxyethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110940489
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533298
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-[3-(1-phenylethoxy)propyl]guanidine
CID 111519199
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111533442
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111406620

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (CID 111532987) is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The InChIKey is NGDCVQYJIKDSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6S/c1-3-22-20-28-23(31-22)12-14-27-24(25-4-2)26-13-8-9-15-29-16-18-30(19-17-29)21-10-6-5-7-11-21/h5-7,10-11,20H,3-4,8-9,12-19H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine has a molecular weight of 442.68 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111532987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).