1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine

C21H33N5OS — CID 111514912

IUPAC1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCc1ncc(CC)s1
InChIInChI=1S/C21H33N5OS/c1-3-17-15-24-20(28-17)10-11-23-21(22-4-2)25-16-18(19-9-8-14-27-19)26-12-6-5-7-13-26/h8-9,14-15,18H,3-7,10-13,16H2,1-2H3,(H2,22,23,25)
InChIKeyWPQBSKRWEXGQTQ-UHFFFAOYSA-N
MW403.60 g/mol
LogP3.62
Rot. Bonds9

About 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine (PubChem CID 111514912) has the molecular formula C21H33N5OS and a molecular weight of 403.60 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
PubChem CID111514912
Molecular FormulaC21H33N5OS
Molecular Weight403.60 g/mol
Exact Mass403.24
IUPAC Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCc1ncc(CC)s1
InChIInChI=1S/C21H33N5OS/c1-3-17-15-24-20(28-17)10-11-23-21(22-4-2)25-16-18(19-9-8-14-27-19)26-12-6-5-7-13-26/h8-9,14-15,18H,3-7,10-13,16H2,1-2H3,(H2,22,23,25)
InChIKeyWPQBSKRWEXGQTQ-UHFFFAOYSA-N
XLogP3.62
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 53.62
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-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111533271
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111304228
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111765163
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111532902
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111008446
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687774
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111516552
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111305062
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)guanidine
CID 110941478
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111511673
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111304407
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111795906

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine (CID 111514912) is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine is CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The InChIKey is WPQBSKRWEXGQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5OS/c1-3-17-15-24-20(28-17)10-11-23-21(22-4-2)25-16-18(19-9-8-14-27-19)26-12-6-5-7-13-26/h8-9,14-15,18H,3-7,10-13,16H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine has a molecular weight of 403.60 g/mol, XLogP of 3.62, 9 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-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine is sourced from PubChem (CID 111514912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).