1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine

C21H29N5OS — CID 110051322

IUPAC1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
SMILESCc1nn(C)c(C)c1CCCN/C(=N/Cc1cccs1)NCCc1ccco1
InChIInChI=1S/C21H29N5OS/c1-16-20(17(2)26(3)25-16)9-4-11-22-21(24-15-19-8-6-14-28-19)23-12-10-18-7-5-13-27-18/h5-8,13-14H,4,9-12,15H2,1-3H3,(H2,22,23,24)
InChIKeyWSWUKGOYCRSOOJ-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.60
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine

1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine (PubChem CID 110051322) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
PubChem CID110051322
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
SMILESCc1nn(C)c(C)c1CCCN/C(=N/Cc1cccs1)NCCc1ccco1
InChIInChI=1S/C21H29N5OS/c1-16-20(17(2)26(3)25-16)9-4-11-22-21(24-15-19-8-6-14-28-19)23-12-10-18-7-5-13-27-18/h5-8,13-14H,4,9-12,15H2,1-3H3,(H2,22,23,24)
InChIKeyWSWUKGOYCRSOOJ-UHFFFAOYSA-N
XLogP3.60
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058046
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110052381
2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110051721
1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050972
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111785707
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110052748
1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111002250
1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111188204
1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111146583
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111255389
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
CID 110058027
2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110058473

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine (CID 110051322) is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine is Cc1nn(C)c(C)c1CCCN/C(=N/Cc1cccs1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine?
The InChIKey is WSWUKGOYCRSOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-16-20(17(2)26(3)25-16)9-4-11-22-21(24-15-19-8-6-14-28-19)23-12-10-18-7-5-13-27-18/h5-8,13-14H,4,9-12,15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine has a molecular weight of 399.56 g/mol, XLogP of 3.60, 9 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-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 110051322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).