1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine

C23H29N5OS — CID 110054448

IUPAC1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
SMILESc1ccc(CN2CCC(N/C(=N/Cc3cccs3)NCCc3ccco3)CC2)nc1
InChIInChI=1S/C23H29N5OS/c1-2-11-24-20(5-1)18-28-13-9-19(10-14-28)27-23(26-17-22-7-4-16-30-22)25-12-8-21-6-3-15-29-21/h1-7,11,15-16,19H,8-10,12-14,17-18H2,(H2,25,26,27)
InChIKeyUZHYXENZYFPTAP-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.68
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine

1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 110054448) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID110054448
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
SMILESc1ccc(CN2CCC(N/C(=N/Cc3cccs3)NCCc3ccco3)CC2)nc1
InChIInChI=1S/C23H29N5OS/c1-2-11-24-20(5-1)18-28-13-9-19(10-14-28)27-23(26-17-22-7-4-16-30-22)25-12-8-21-6-3-15-29-21/h1-7,11,15-16,19H,8-10,12-14,17-18H2,(H2,25,26,27)
InChIKeyUZHYXENZYFPTAP-UHFFFAOYSA-N
XLogP3.68
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.68
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-[2-(furan-2-yl)ethyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 110054443
1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine
CID 110060938
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 110054457
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494009
1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110058690
1-[2-(furan-2-yl)ethyl]-2-(pyridin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494052
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110056472
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110055510
1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060310
1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110059337
2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110954221

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine (CID 110054448) is 1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine is c1ccc(CN2CCC(N/C(=N/Cc3cccs3)NCCc3ccco3)CC2)nc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is UZHYXENZYFPTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-2-11-24-20(5-1)18-28-13-9-19(10-14-28)27-23(26-17-22-7-4-16-30-22)25-12-8-21-6-3-15-29-21/h1-7,11,15-16,19H,8-10,12-14,17-18H2,(H2,25,26,27).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 423.59 g/mol, XLogP of 3.68, 8 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-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 110054448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).