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

C11H18F3N5O2S — CID 21405924

IUPACN-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCON(C(C)C)C1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H18F3N5O2S/c1-7(2)18(21-4)8-5-17(3)6-19(8,20)10-16-15-9(22-10)11(12,13)14/h7-8H,5-6H2,1-4H3
InChIKeyFSTKNTMEWPXRRO-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.86
Rot. Bonds4

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

N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21405924) has the molecular formula C11H18F3N5O2S and a molecular weight of 341.36 g/mol. Its IUPAC name is N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

Compound NameN-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
PubChem CID21405924
Molecular FormulaC11H18F3N5O2S
Molecular Weight341.36 g/mol
Exact Mass341.11
IUPAC NameN-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCON(C(C)C)C1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H18F3N5O2S/c1-7(2)18(21-4)8-5-17(3)6-19(8,20)10-16-15-9(22-10)11(12,13)14/h7-8H,5-6H2,1-4H3
InChIKeyFSTKNTMEWPXRRO-UHFFFAOYSA-N
XLogP1.86
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The IUPAC name of N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21405924) is N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.
What is the SMILES notation for N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The canonical SMILES for N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CON(C(C)C)C1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1.
What is the InChIKey of N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The InChIKey is FSTKNTMEWPXRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5O2S/c1-7(2)18(21-4)8-5-17(3)6-19(8,20)10-16-15-9(22-10)11(12,13)14/h7-8H,5-6H2,1-4H3.
What are the key properties of N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine has a molecular weight of 341.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-methyl-3-oxido-N-propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21405924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).