disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate

C16H20F3N3Na2O5S — CID 172689932

IUPACdisodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate
SMILESCN1CCC=C(c2nsnc2OCCCCCC(F)(F)F)C1.O=C([O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H20F3N3OS.C2H2O4.2Na/c1-20-8-5-6-11(10-20)12-13(19-22-18-12)21-9-4-2-3-7-14(15,16)17;3-1(4)2(5)6;;/h6H,2-5,7-10H2,1H3;(H,3,4)(H,5,6);;/q;;2*+1/p-2
InChIKeyBNUHUVJHPNBYFC-UHFFFAOYSA-L
MW469.39 g/mol
LogP-5.75
Rot. Bonds7

About disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate

disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate (PubChem CID 172689932) has the molecular formula C16H20F3N3Na2O5S and a molecular weight of 469.39 g/mol. Its IUPAC name is disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate.

Molecular Properties

Compound Namedisodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate
PubChem CID172689932
Molecular FormulaC16H20F3N3Na2O5S
Molecular Weight469.39 g/mol
Exact Mass469.09
IUPAC Namedisodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate
SMILESCN1CCC=C(c2nsnc2OCCCCCC(F)(F)F)C1.O=C([O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H20F3N3OS.C2H2O4.2Na/c1-20-8-5-6-11(10-20)12-13(19-22-18-12)21-9-4-2-3-7-14(15,16)17;3-1(4)2(5)6;;/h6H,2-5,7-10H2,1H3;(H,3,4)(H,5,6);;/q;;2*+1/p-2
InChIKeyBNUHUVJHPNBYFC-UHFFFAOYSA-L
XLogP-5.75
TPSA118.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 5-5.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate 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 disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate?
The IUPAC name of disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate (CID 172689932) is disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate.
What is the SMILES notation for disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate?
The canonical SMILES for disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate is CN1CCC=C(c2nsnc2OCCCCCC(F)(F)F)C1.O=C([O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate?
The InChIKey is BNUHUVJHPNBYFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H20F3N3OS.C2H2O4.2Na/c1-20-8-5-6-11(10-20)12-13(19-22-18-12)21-9-4-2-3-7-14(15,16)17;3-1(4)2(5)6;;/h6H,2-5,7-10H2,1H3;(H,3,4)(H,5,6);;/q;;2*+1/p-2.
What are the key properties of disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate?
disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate has a molecular weight of 469.39 g/mol, XLogP of -5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalate is sourced from PubChem (CID 172689932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).