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

C16H21F3N4OS — CID 119157344

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
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C16H21F3N4OS/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)
InChIKeyMIKIFCDVMOLFPX-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.39
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

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 (PubChem CID 119157344) has the molecular formula C16H21F3N4OS and a molecular weight of 374.43 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.

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
PubChem CID119157344
Molecular FormulaC16H21F3N4OS
Molecular Weight374.43 g/mol
Exact Mass374.14
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
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C16H21F3N4OS/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)
InChIKeyMIKIFCDVMOLFPX-UHFFFAOYSA-N
XLogP2.39
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.39
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'-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?
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 (CID 119157344) 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.
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?
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 is C/N=C(\NCCc1nc(C(F)(F)F)cs1)N1CC2C3CCC(O3)C2C1.
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?
The InChIKey is MIKIFCDVMOLFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4OS/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).
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?
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 has a molecular weight of 374.43 g/mol, XLogP of 2.39, 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 is sourced from PubChem (CID 119157344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).