1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine

C21H30N4O2S — CID 110058790

IUPAC1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine
SMILESc1coc(CCN/C(=N\CC2CCCO2)NC2CCN(c3cccs3)CC2)c1
InChIInChI=1S/C21H30N4O2S/c1-4-18(26-13-1)7-10-22-21(23-16-19-5-2-14-27-19)24-17-8-11-25(12-9-17)20-6-3-15-28-20/h1,3-4,6,13,15,17,19H,2,5,7-12,14,16H2,(H2,22,23,24)
InChIKeyWBBCWCGZRLUFPW-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.27
Rot. Bonds7

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

1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine (PubChem CID 110058790) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine
PubChem CID110058790
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine
SMILESc1coc(CCN/C(=N\CC2CCCO2)NC2CCN(c3cccs3)CC2)c1
InChIInChI=1S/C21H30N4O2S/c1-4-18(26-13-1)7-10-22-21(23-16-19-5-2-14-27-19)24-17-8-11-25(12-9-17)20-6-3-15-28-20/h1,3-4,6,13,15,17,19H,2,5,7-12,14,16H2,(H2,22,23,24)
InChIKeyWBBCWCGZRLUFPW-UHFFFAOYSA-N
XLogP3.27
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.27
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-(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-(oxolan-2-ylmethyl)guanidine
CID 110060288
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 110053534
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135
1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxolan-2-ylmethyl)guanidine
CID 110055978
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 110054818
1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110055269
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111651696
1-[2-(furan-2-yl)ethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110056021
1-(1-butylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110055313
1-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 110059938
2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 110054689

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine (CID 110058790) is 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine is c1coc(CCN/C(=N\CC2CCCO2)NC2CCN(c3cccs3)CC2)c1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine?
The InChIKey is WBBCWCGZRLUFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-4-18(26-13-1)7-10-22-21(23-16-19-5-2-14-27-19)24-17-8-11-25(12-9-17)20-6-3-15-28-20/h1,3-4,6,13,15,17,19H,2,5,7-12,14,16H2,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine has a molecular weight of 402.56 g/mol, XLogP of 3.27, 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]-2-(oxolan-2-ylmethyl)-3-(1-thiophen-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 110058790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).