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

C16H28F3N5OS — CID 109455490

IUPAC3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C16H28F3N5OS/c1-6-20-15(21-7-8-23(3)11-16(17,18)19)24(4)9-13-10-26-14(22-13)12(2)25-5/h10,12H,6-9,11H2,1-5H3,(H,20,21)
InChIKeyGNUWSSGRFPDSPM-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.74
Rot. Bonds9

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

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (PubChem CID 109455490) has the molecular formula C16H28F3N5OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
PubChem CID109455490
Molecular FormulaC16H28F3N5OS
Molecular Weight395.50 g/mol
Exact Mass395.20
IUPAC Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C16H28F3N5OS/c1-6-20-15(21-7-8-23(3)11-16(17,18)19)24(4)9-13-10-26-14(22-13)12(2)25-5/h10,12H,6-9,11H2,1-5H3,(H,20,21)
InChIKeyGNUWSSGRFPDSPM-UHFFFAOYSA-N
XLogP2.74
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.74
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'}

Analyze 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine with MolForge

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Related Compounds

N'-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]azepane-1-carboximidamide
CID 129432354
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 61526468
4-[(2-methoxyethylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 64438217
N-cyclopropyl-4-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 64440192
4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 64440341
4-[(2-methoxyethylamino)methyl]-N-propyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 64440789
N-ethyl-4-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 64440987
4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-amine
CID 65545654
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethoxy)ethanamine
CID 65804057
1-Cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 75532821
1-Cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 75532822
1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]guanidine
CID 96014373

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (CID 109455490) is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The canonical SMILES for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is CCN/C(=N\CCN(C)CC(F)(F)F)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The InChIKey is GNUWSSGRFPDSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5OS/c1-6-20-15(21-7-8-23(3)11-16(17,18)19)24(4)9-13-10-26-14(22-13)12(2)25-5/h10,12H,6-9,11H2,1-5H3,(H,20,21).
What are the key properties of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine has a molecular weight of 395.50 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is sourced from PubChem (CID 109455490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).