N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C17H24F3IN4OS — CID 119157339

IUPACN-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C17H23F3N4OS.HI/c1-2-21-16(22-6-5-15-23-14(9-26-15)17(18,19)20)24-7-10-11(8-24)13-4-3-12(10)25-13;/h9-13H,2-8H2,1H3,(H,21,22);1H
InChIKeyKHCKSPQWGYCZHU-UHFFFAOYSA-N
MW516.37 g/mol
LogP3.40
Rot. Bonds4

About N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119157339) has the molecular formula C17H24F3IN4OS and a molecular weight of 516.37 g/mol. Its IUPAC name is N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119157339
Molecular FormulaC17H24F3IN4OS
Molecular Weight516.37 g/mol
Exact Mass516.07
IUPAC NameN-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C17H23F3N4OS.HI/c1-2-21-16(22-6-5-15-23-14(9-26-15)17(18,19)20)24-7-10-11(8-24)13-4-3-12(10)25-13;/h9-13H,2-8H2,1H3,(H,21,22);1H
InChIKeyKHCKSPQWGYCZHU-UHFFFAOYSA-N
XLogP3.40
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.37
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119157339) is N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is KHCKSPQWGYCZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4OS.HI/c1-2-21-16(22-6-5-15-23-14(9-26-15)17(18,19)20)24-7-10-11(8-24)13-4-3-12(10)25-13;/h9-13H,2-8H2,1H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 516.37 g/mol, XLogP of 3.40, 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]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119157339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).