N'-methyl-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

C16H22F3IN4OS — CID 119157343

IUPACN'-methyl-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
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C16H21F3N4OS.HI/c1-20-15(21-5-4-14-22-13(8-25-14)16(17,18)19)23-6-9-10(7-23)12-3-2-11(9)24-12;/h8-12H,2-7H2,1H3,(H,20,21);1H
InChIKeyQVDICMVKVITDKA-UHFFFAOYSA-N
MW502.34 g/mol
LogP3.01
Rot. Bonds3

About N'-methyl-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'-methyl-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 119157343) has the molecular formula C16H22F3IN4OS and a molecular weight of 502.34 g/mol. Its IUPAC name is N'-methyl-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'-methyl-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 CID119157343
Molecular FormulaC16H22F3IN4OS
Molecular Weight502.34 g/mol
Exact Mass502.05
IUPAC NameN'-methyl-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
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C16H21F3N4OS.HI/c1-20-15(21-5-4-14-22-13(8-25-14)16(17,18)19)23-6-9-10(7-23)12-3-2-11(9)24-12;/h8-12H,2-7H2,1H3,(H,20,21);1H
InChIKeyQVDICMVKVITDKA-UHFFFAOYSA-N
XLogP3.01
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 53.01
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'-methyl-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'-methyl-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 119157343) is N'-methyl-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'-methyl-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'-methyl-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 C/N=C(\NCCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N'-methyl-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 QVDICMVKVITDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4OS.HI/c1-20-15(21-5-4-14-22-13(8-25-14)16(17,18)19)23-6-9-10(7-23)12-3-2-11(9)24-12;/h8-12H,2-7H2,1H3,(H,20,21);1H.
What are the key properties of N'-methyl-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'-methyl-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 502.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-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 119157343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).