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

C12H18F3N5O2S — CID 21453452

IUPAC4-[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
SMILESCCN1CC(N2CCOCC2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H18F3N5O2S/c1-2-18-7-9(19-3-5-22-6-4-19)20(21,8-18)11-17-16-10(23-11)12(13,14)15/h9H,2-8H2,1H3
InChIKeyKVCIYFHBKOBDRL-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.31
Rot. Bonds3

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

4-[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine (PubChem CID 21453452) has the molecular formula C12H18F3N5O2S and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine.

Molecular Properties

Compound Name4-[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
PubChem CID21453452
Molecular FormulaC12H18F3N5O2S
Molecular Weight353.37 g/mol
Exact Mass353.11
IUPAC Name4-[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
SMILESCCN1CC(N2CCOCC2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H18F3N5O2S/c1-2-18-7-9(19-3-5-22-6-4-19)20(21,8-18)11-17-16-10(23-11)12(13,14)15/h9H,2-8H2,1H3
InChIKeyKVCIYFHBKOBDRL-UHFFFAOYSA-N
XLogP1.31
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.31
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-Methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
CID 21453453
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-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine?
The IUPAC name of 4-[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine (CID 21453452) is 4-[1-ethyl-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-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine?
The canonical SMILES for 4-[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine is CCN1CC(N2CCOCC2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 4-[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine?
The InChIKey is KVCIYFHBKOBDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2S/c1-2-18-7-9(19-3-5-22-6-4-19)20(21,8-18)11-17-16-10(23-11)12(13,14)15/h9H,2-8H2,1H3.
What are the key properties of 4-[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine?
4-[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine has a molecular weight of 353.37 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine is sourced from PubChem (CID 21453452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).