1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine

C22H33N3O2S — CID 110060520

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine
SMILESc1coc(CC/N=C(/NC2CCOC3(CCSC3)C2)NC2CC3CCC2C3)c1
InChIInChI=1S/C22H33N3O2S/c1-2-19(26-9-1)5-8-23-21(25-20-13-16-3-4-17(20)12-16)24-18-6-10-27-22(14-18)7-11-28-15-22/h1-2,9,16-18,20H,3-8,10-15H2,(H2,23,24,25)
InChIKeyUIXAOYIFTQRTDN-UHFFFAOYSA-N
MW403.59 g/mol
LogP3.60
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine

1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine (PubChem CID 110060520) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine
PubChem CID110060520
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine
SMILESc1coc(CC/N=C(/NC2CCOC3(CCSC3)C2)NC2CC3CCC2C3)c1
InChIInChI=1S/C22H33N3O2S/c1-2-19(26-9-1)5-8-23-21(25-20-13-16-3-4-17(20)12-16)24-18-6-10-27-22(14-18)7-11-28-15-22/h1-2,9,16-18,20H,3-8,10-15H2,(H2,23,24,25)
InChIKeyUIXAOYIFTQRTDN-UHFFFAOYSA-N
XLogP3.60
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.60
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-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine
CID 110060542
2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 110060507
1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111766770
2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110060499
1-(2-bicyclo[2.2.1]heptanyl)-3-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine
CID 110059964
1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060353
1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842356
1-cyclohexyl-3-cyclopropyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 119115657
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048439
N-[1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895765
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979545
3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide
CID 97013076

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine?
The IUPAC name of 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) is 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine is c1coc(CC/N=C(/NC2CCOC3(CCSC3)C2)NC2CC3CCC2C3)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine?
The InChIKey is UIXAOYIFTQRTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-2-19(26-9-1)5-8-23-21(25-20-13-16-3-4-17(20)12-16)24-18-6-10-27-22(14-18)7-11-28-15-22/h1-2,9,16-18,20H,3-8,10-15H2,(H2,23,24,25).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine?
1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine has a molecular weight of 403.59 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine is sourced from PubChem (CID 110060520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).