N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

C17H26F3IN4OS — CID 119157395

IUPACN-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CCC2(CCOCC2)C1.I
InChIInChI=1S/C17H25F3N4OS.HI/c1-2-21-15(24-8-4-16(12-24)5-9-25-10-6-16)22-7-3-14-23-13(11-26-14)17(18,19)20;/h11H,2-10,12H2,1H3,(H,21,22);1H
InChIKeyKCQLXJLIKBYAGM-UHFFFAOYSA-N
MW518.39 g/mol
LogP3.79
Rot. Bonds4

About N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 119157395) has the molecular formula C17H26F3IN4OS and a molecular weight of 518.39 g/mol. Its IUPAC name is N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
PubChem CID119157395
Molecular FormulaC17H26F3IN4OS
Molecular Weight518.39 g/mol
Exact Mass518.08
IUPAC NameN-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CCC2(CCOCC2)C1.I
InChIInChI=1S/C17H25F3N4OS.HI/c1-2-21-15(24-8-4-16(12-24)5-9-25-10-6-16)22-7-3-14-23-13(11-26-14)17(18,19)20;/h11H,2-10,12H2,1H3,(H,21,22);1H
InChIKeyKCQLXJLIKBYAGM-UHFFFAOYSA-N
XLogP3.79
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119157407
N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442232
N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119154372
N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744855
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616295
N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119160819
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689753
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688873
1-cyclopropyl-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687799
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688431
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119152849
N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111478527

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 119157395) is N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CCC2(CCOCC2)C1.I.
What is the InChIKey of N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The InChIKey is KCQLXJLIKBYAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4OS.HI/c1-2-21-15(24-8-4-16(12-24)5-9-25-10-6-16)22-7-3-14-23-13(11-26-14)17(18,19)20;/h11H,2-10,12H2,1H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 518.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119157395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).