4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine

C11H16F3N5O2S — CID 21453453

IUPAC4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
SMILESCN1CC(N2CCOCC2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H16F3N5O2S/c1-17-6-8(18-2-4-21-5-3-18)19(20,7-17)10-16-15-9(22-10)11(12,13)14/h8H,2-7H2,1H3
InChIKeyGGNPZJXWPUXVJE-UHFFFAOYSA-N
MW339.34 g/mol
LogP0.92
Rot. Bonds2

About 4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine

4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine (PubChem CID 21453453) has the molecular formula C11H16F3N5O2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine.

Molecular Properties

Compound Name4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
PubChem CID21453453
Molecular FormulaC11H16F3N5O2S
Molecular Weight339.34 g/mol
Exact Mass339.10
IUPAC Name4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
SMILESCN1CC(N2CCOCC2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H16F3N5O2S/c1-17-6-8(18-2-4-21-5-3-18)19(20,7-17)10-16-15-9(22-10)11(12,13)14/h8H,2-7H2,1H3
InChIKeyGGNPZJXWPUXVJE-UHFFFAOYSA-N
XLogP0.92
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol
CID 20309809
[1-Methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
CID 21437235
1-Ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol
CID 21440067
[1-Ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
CID 21440095
3-Oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol
CID 21440098
4-[1-Ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
CID 21453452
1-Methyl-4-morpholin-4-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 70637774
1-Ethyl-4-morpholin-4-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 70638616
3-Methyl-5-morpholin-4-yl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-one
CID 70638786
N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 88824178
2-[4-[2-(2-Methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 100735204
2-[4-(2-Propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133492184

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine?
The IUPAC name of 4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine (CID 21453453) is 4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine.
What is the SMILES notation for 4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine?
The canonical SMILES for 4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine is CN1CC(N2CCOCC2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine?
The InChIKey is GGNPZJXWPUXVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2S/c1-17-6-8(18-2-4-21-5-3-18)19(20,7-17)10-16-15-9(22-10)11(12,13)14/h8H,2-7H2,1H3.
What are the key properties of 4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine?
4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine has a molecular weight of 339.34 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine is sourced from PubChem (CID 21453453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).