3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C21H33N5O2S — CID 109456428

IUPAC3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC(c1ccco1)N1CCCCC1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C21H33N5O2S/c1-16(27-4)20-24-17(15-29-20)14-25(3)21(22-2)23-13-18(19-9-8-12-28-19)26-10-6-5-7-11-26/h8-9,12,15-16,18H,5-7,10-11,13-14H2,1-4H3,(H,22,23)
InChIKeyQBNLXOLAXKSQLW-UHFFFAOYSA-N
MW419.60 g/mol
LogP3.68
Rot. Bonds8

About 3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109456428) has the molecular formula C21H33N5O2S and a molecular weight of 419.60 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109456428
Molecular FormulaC21H33N5O2S
Molecular Weight419.60 g/mol
Exact Mass419.24
IUPAC Name3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC(c1ccco1)N1CCCCC1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C21H33N5O2S/c1-16(27-4)20-24-17(15-29-20)14-25(3)21(22-2)23-13-18(19-9-8-12-28-19)26-10-6-5-7-11-26/h8-9,12,15-16,18H,5-7,10-11,13-14H2,1-4H3,(H,22,23)
InChIKeyQBNLXOLAXKSQLW-UHFFFAOYSA-N
XLogP3.68
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109456025
3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456366
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(5-piperidin-1-ylpentyl)guanidine
CID 109456958
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 109456429
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 109455030
3-(2-ethylhexyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455756
3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422869
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
CID 109454888
3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423755
3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422250
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109454949

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109456428) is 3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is C/N=C(/NCC(c1ccco1)N1CCCCC1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is QBNLXOLAXKSQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2S/c1-16(27-4)20-24-17(15-29-20)14-25(3)21(22-2)23-13-18(19-9-8-12-28-19)26-10-6-5-7-11-26/h8-9,12,15-16,18H,5-7,10-11,13-14H2,1-4H3,(H,22,23).
What are the key properties of 3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 419.60 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109456428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).