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

C10H16F3N5O2S — CID 88824178

IUPACN-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCOCCNC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H16F3N5O2S/c1-17-5-7(14-3-4-20-2)18(19,6-17)9-16-15-8(21-9)10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeyLFNCZBYMBVXDJC-UHFFFAOYSA-N
MW327.33 g/mol
LogP0.83
Rot. Bonds5

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

N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 88824178) has the molecular formula C10H16F3N5O2S and a molecular weight of 327.33 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
PubChem CID88824178
Molecular FormulaC10H16F3N5O2S
Molecular Weight327.33 g/mol
Exact Mass327.10
IUPAC NameN-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCOCCNC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H16F3N5O2S/c1-17-5-7(14-3-4-20-2)18(19,6-17)9-16-15-8(21-9)10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeyLFNCZBYMBVXDJC-UHFFFAOYSA-N
XLogP0.83
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-oxido-N-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21405931
1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21423198
[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate
CID 21434233
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
4-[1-Ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
CID 21453452
4-[1-Methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
CID 21453453
4-(2-Methoxyethylamino)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 68120700
4-(1-Methoxypropan-2-ylamino)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 68121245
2-[[1-Methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol
CID 88824186
N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106620982
N-(2-methoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
CID 113587032

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The IUPAC name of N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 88824178) is N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.
What is the SMILES notation for N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The canonical SMILES for N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is COCCNC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The InChIKey is LFNCZBYMBVXDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O2S/c1-17-5-7(14-3-4-20-2)18(19,6-17)9-16-15-8(21-9)10(11,12)13/h7,14H,3-6H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine has a molecular weight of 327.33 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 88824178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).