1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine

C21H25N5OS — CID 110060938

IUPAC1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine
SMILESc1ccc(N2CCC(N/C(=N/Cc3cccs3)NCCc3ccco3)C2)nc1
InChIInChI=1S/C21H25N5OS/c1-2-10-22-20(7-1)26-12-9-17(16-26)25-21(24-15-19-6-4-14-28-19)23-11-8-18-5-3-13-27-18/h1-7,10,13-14,17H,8-9,11-12,15-16H2,(H2,23,24,25)
InChIKeyJCNHPTFSFGAXPK-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.29
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine

1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 110060938) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine
PubChem CID110060938
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine
SMILESc1ccc(N2CCC(N/C(=N/Cc3cccs3)NCCc3ccco3)C2)nc1
InChIInChI=1S/C21H25N5OS/c1-2-10-22-20(7-1)26-12-9-17(16-26)25-21(24-15-19-6-4-14-28-19)23-11-8-18-5-3-13-27-18/h1-7,10,13-14,17H,8-9,11-12,15-16H2,(H2,23,24,25)
InChIKeyJCNHPTFSFGAXPK-UHFFFAOYSA-N
XLogP3.29
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.29
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-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110058690
1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110059337
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)guanidine
CID 110060946
1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110054448
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)guanidine
CID 110060922
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 110054786
1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110058693
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110056472
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 110054774
1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060310
1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110055171

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine (CID 110060938) is 1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine is c1ccc(N2CCC(N/C(=N/Cc3cccs3)NCCc3ccco3)C2)nc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is JCNHPTFSFGAXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-2-10-22-20(7-1)26-12-9-17(16-26)25-21(24-15-19-6-4-14-28-19)23-11-8-18-5-3-13-27-18/h1-7,10,13-14,17H,8-9,11-12,15-16H2,(H2,23,24,25).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 395.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 110060938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).