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

C12H18F3N5O2S — CID 21423198

IUPAC1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCN1CC(NCC2CCCO2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H18F3N5O2S/c1-19-6-9(16-5-8-3-2-4-22-8)20(21,7-19)11-18-17-10(23-11)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyNFNPKENVNIIFBE-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.36
Rot. Bonds4

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

1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21423198) has the molecular formula C12H18F3N5O2S and a molecular weight of 353.37 g/mol. Its IUPAC name is 1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

Compound Name1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
PubChem CID21423198
Molecular FormulaC12H18F3N5O2S
Molecular Weight353.37 g/mol
Exact Mass353.11
IUPAC Name1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCN1CC(NCC2CCCO2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C12H18F3N5O2S/c1-19-6-9(16-5-8-3-2-4-22-8)20(21,7-19)11-18-17-10(23-11)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyNFNPKENVNIIFBE-UHFFFAOYSA-N
XLogP1.36
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The IUPAC name of 1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21423198) is 1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.
What is the SMILES notation for 1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The canonical SMILES for 1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CN1CC(NCC2CCCO2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The InChIKey is NFNPKENVNIIFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2S/c1-19-6-9(16-5-8-3-2-4-22-8)20(21,7-19)11-18-17-10(23-11)12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of 1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine has a molecular weight of 353.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxido-N-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21423198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).