1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine

C21H31N5OS — CID 110052742

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
SMILESCSCCN/C(=N\CC1CCN(c2ccncc2)CC1)NCCc1ccco1
InChIInChI=1S/C21H31N5OS/c1-28-16-12-24-21(23-11-6-20-3-2-15-27-20)25-17-18-7-13-26(14-8-18)19-4-9-22-10-5-19/h2-5,9-10,15,18H,6-8,11-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyXOQASHQUVOKZSI-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.03
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine (PubChem CID 110052742) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
PubChem CID110052742
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
SMILESCSCCN/C(=N\CC1CCN(c2ccncc2)CC1)NCCc1ccco1
InChIInChI=1S/C21H31N5OS/c1-28-16-12-24-21(23-11-6-20-3-2-15-27-20)25-17-18-7-13-26(14-8-18)19-4-9-22-10-5-19/h2-5,9-10,15,18H,6-8,11-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyXOQASHQUVOKZSI-UHFFFAOYSA-N
XLogP3.03
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.03
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]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
CID 110050606
1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
CID 110052376
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
CID 110051318
2-[[[2-(furan-2-yl)ethylamino]-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110061274
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]guanidine
CID 110051888
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559928
2-(cyclopropylmethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842054
2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
CID 110050980
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111668789
1-cyclohexyl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 111353446
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 111160573

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine (CID 110052742) is 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine is CSCCN/C(=N\CC1CCN(c2ccncc2)CC1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine?
The InChIKey is XOQASHQUVOKZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-28-16-12-24-21(23-11-6-20-3-2-15-27-20)25-17-18-7-13-26(14-8-18)19-4-9-22-10-5-19/h2-5,9-10,15,18H,6-8,11-14,16-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine has a molecular weight of 401.58 g/mol, XLogP of 3.03, 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]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 110052742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).