3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid

C16H22F3N3O5S — CID 19016541

IUPAC3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid
SMILESCC1NCCC=C1c1nsnc1OCCCCCC(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C14H20F3N3OS.C2H2O4/c1-10-11(6-5-8-18-10)12-13(20-22-19-12)21-9-4-2-3-7-14(15,16)17;3-1(4)2(5)6/h6,10,18H,2-5,7-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyBGVMCJCBEARUON-UHFFFAOYSA-N
MW425.43 g/mol
LogP2.96
Rot. Bonds7

About 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid

3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid (PubChem CID 19016541) has the molecular formula C16H22F3N3O5S and a molecular weight of 425.43 g/mol. Its IUPAC name is 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid
PubChem CID19016541
Molecular FormulaC16H22F3N3O5S
Molecular Weight425.43 g/mol
Exact Mass425.12
IUPAC Name3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid
SMILESCC1NCCC=C1c1nsnc1OCCCCCC(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C14H20F3N3OS.C2H2O4/c1-10-11(6-5-8-18-10)12-13(20-22-19-12)21-9-4-2-3-7-14(15,16)17;3-1(4)2(5)6/h6,10,18H,2-5,7-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyBGVMCJCBEARUON-UHFFFAOYSA-N
XLogP2.96
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid (CID 19016541) is 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid is CC1NCCC=C1c1nsnc1OCCCCCC(F)(F)F.O=C(O)C(=O)O.
What is the InChIKey of 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is BGVMCJCBEARUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3OS.C2H2O4/c1-10-11(6-5-8-18-10)12-13(20-22-19-12)21-9-4-2-3-7-14(15,16)17;3-1(4)2(5)6/h6,10,18H,2-5,7-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid?
3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 425.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 19016541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).