1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid

C20H22FN3O5S2 — CID 67771510

IUPAC1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid
SMILESCN1CCC=CC1c1nsnc1SCCCC(=O)c1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H20FN3OS2.C2H2O4/c1-22-11-3-2-5-15(22)17-18(21-25-20-17)24-12-4-6-16(23)13-7-9-14(19)10-8-13;3-1(4)2(5)6/h2,5,7-10,15H,3-4,6,11-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyGRFAZUYQUWVVNH-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.52
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid

1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid (PubChem CID 67771510) has the molecular formula C20H22FN3O5S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid
PubChem CID67771510
Molecular FormulaC20H22FN3O5S2
Molecular Weight467.54 g/mol
Exact Mass467.10
IUPAC Name1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid
SMILESCN1CCC=CC1c1nsnc1SCCCC(=O)c1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H20FN3OS2.C2H2O4/c1-22-11-3-2-5-15(22)17-18(21-25-20-17)24-12-4-6-16(23)13-7-9-14(19)10-8-13;3-1(4)2(5)6/h2,5,7-10,15H,3-4,6,11-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyGRFAZUYQUWVVNH-UHFFFAOYSA-N
XLogP3.52
TPSA120.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid?
The IUPAC name of 1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid (CID 67771510) is 1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid is CN1CCC=CC1c1nsnc1SCCCC(=O)c1ccc(F)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid?
The InChIKey is GRFAZUYQUWVVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS2.C2H2O4/c1-22-11-3-2-5-15(22)17-18(21-25-20-17)24-12-4-6-16(23)13-7-9-14(19)10-8-13;3-1(4)2(5)6/h2,5,7-10,15H,3-4,6,11-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid?
1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid has a molecular weight of 467.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butan-1-one;oxalic acid is sourced from PubChem (CID 67771510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).