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

C17H23F3N4OS — CID 119157340

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
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H23F3N4OS/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)
InChIKeyAJPTYZGYNBMKAN-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.78
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

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 (PubChem CID 119157340) has the molecular formula C17H23F3N4OS and a molecular weight of 388.46 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.

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
PubChem CID119157340
Molecular FormulaC17H23F3N4OS
Molecular Weight388.46 g/mol
Exact Mass388.15
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
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H23F3N4OS/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)
InChIKeyAJPTYZGYNBMKAN-UHFFFAOYSA-N
XLogP2.78
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.78
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'}

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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?
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 (CID 119157340) 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.
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?
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 is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1.
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?
The InChIKey is AJPTYZGYNBMKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4OS/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).
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?
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 has a molecular weight of 388.46 g/mol, XLogP of 2.78, 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 is sourced from PubChem (CID 119157340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).