1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine

C20H31N3O2S — CID 110060542

IUPAC1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine
SMILESc1coc(CC/N=C(\NC2CCCC2)NC2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C20H31N3O2S/c1-2-5-16(4-1)22-19(21-10-7-18-6-3-11-24-18)23-17-8-12-25-20(14-17)9-13-26-15-20/h3,6,11,16-17H,1-2,4-5,7-10,12-15H2,(H2,21,22,23)
InChIKeyREHITIPBESPARD-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.35
Rot. Bonds5

About 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine

1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine (PubChem CID 110060542) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine
PubChem CID110060542
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine
SMILESc1coc(CC/N=C(\NC2CCCC2)NC2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C20H31N3O2S/c1-2-5-16(4-1)22-19(21-10-7-18-6-3-11-24-18)23-17-8-12-25-20(14-17)9-13-26-15-20/h3,6,11,16-17H,1-2,4-5,7-10,12-15H2,(H2,21,22,23)
InChIKeyREHITIPBESPARD-UHFFFAOYSA-N
XLogP3.35
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.35
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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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine
CID 110060520
2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 110060507
1-cyclohexyl-3-cyclopropyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 119115657
2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110060499
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979545
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
CID 110054124
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110054123
1-cyclooctyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234883
1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97235483
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 110054165
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111841705
1-cyclohexyl-2-[2-(furan-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111356294

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine?
The IUPAC name of 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine (CID 110060542) is 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine.
What is the SMILES notation for 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine?
The canonical SMILES for 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine is c1coc(CC/N=C(\NC2CCCC2)NC2CCOC3(CCSC3)C2)c1.
What is the InChIKey of 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine?
The InChIKey is REHITIPBESPARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-2-5-16(4-1)22-19(21-10-7-18-6-3-11-24-18)23-17-8-12-25-20(14-17)9-13-26-15-20/h3,6,11,16-17H,1-2,4-5,7-10,12-15H2,(H2,21,22,23).
What are the key properties of 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine?
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine has a molecular weight of 377.55 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine is sourced from PubChem (CID 110060542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).