2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C17H28F3N5OS — CID 109454850

IUPAC2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C17H28F3N5OS/c1-5-21-16(23-13-6-7-25(9-13)11-17(18,19)20)24(3)8-14-10-27-15(22-14)12(2)26-4/h10,12-13H,5-9,11H2,1-4H3,(H,21,23)
InChIKeyPAXYCKWURQIPPY-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.88
Rot. Bonds7

About 2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 109454850) has the molecular formula C17H28F3N5OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID109454850
Molecular FormulaC17H28F3N5OS
Molecular Weight407.51 g/mol
Exact Mass407.20
IUPAC Name2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C17H28F3N5OS/c1-5-21-16(23-13-6-7-25(9-13)11-17(18,19)20)24(3)8-14-10-27-15(22-14)12(2)26-4/h10,12-13H,5-9,11H2,1-4H3,(H,21,23)
InChIKeyPAXYCKWURQIPPY-UHFFFAOYSA-N
XLogP2.88
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 109454850) is 2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is PAXYCKWURQIPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5OS/c1-5-21-16(23-13-6-7-25(9-13)11-17(18,19)20)24(3)8-14-10-27-15(22-14)12(2)26-4/h10,12-13H,5-9,11H2,1-4H3,(H,21,23).
What are the key properties of 2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 407.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 109454850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).