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

C21H29F3N4OS — CID 111968921

IUPAC1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESFC(F)(F)CN1CCC(CCN/C(=N/Cc2cccs2)NCCc2ccco2)CC1
InChIInChI=1S/C21H29F3N4OS/c22-21(23,24)16-28-11-7-17(8-12-28)5-9-25-20(27-15-19-4-2-14-30-19)26-10-6-18-3-1-13-29-18/h1-4,13-14,17H,5-12,15-16H2,(H2,25,26,27)
InChIKeyFHGSCEJJRHOMHM-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.28
Rot. Bonds9

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

1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968921) has the molecular formula C21H29F3N4OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968921
Molecular FormulaC21H29F3N4OS
Molecular Weight442.55 g/mol
Exact Mass442.20
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESFC(F)(F)CN1CCC(CCN/C(=N/Cc2cccs2)NCCc2ccco2)CC1
InChIInChI=1S/C21H29F3N4OS/c22-21(23,24)16-28-11-7-17(8-12-28)5-9-25-20(27-15-19-4-2-14-30-19)26-10-6-18-3-1-13-29-18/h1-4,13-14,17H,5-12,15-16H2,(H2,25,26,27)
InChIKeyFHGSCEJJRHOMHM-UHFFFAOYSA-N
XLogP4.28
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968921) is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is FC(F)(F)CN1CCC(CCN/C(=N/Cc2cccs2)NCCc2ccco2)CC1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is FHGSCEJJRHOMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4OS/c22-21(23,24)16-28-11-7-17(8-12-28)5-9-25-20(27-15-19-4-2-14-30-19)26-10-6-18-3-1-13-29-18/h1-4,13-14,17H,5-12,15-16H2,(H2,25,26,27).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 442.55 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).