3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid

C19H22FN3O5S — CID 18920250

IUPAC3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCN1CCC=C(c2nsnc2OCCCc2ccc(F)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H20FN3OS.C2H2O4/c1-21-10-2-5-14(12-21)16-17(20-23-19-16)22-11-3-4-13-6-8-15(18)9-7-13;3-1(4)2(5)6/h5-9H,2-4,10-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyMSSVWLBYGFFZGU-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.56
Rot. Bonds6

About 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid

3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 18920250) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID18920250
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Name3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCN1CCC=C(c2nsnc2OCCCc2ccc(F)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H20FN3OS.C2H2O4/c1-21-10-2-5-14(12-21)16-17(20-23-19-16)22-11-3-4-13-6-8-15(18)9-7-13;3-1(4)2(5)6/h5-9H,2-4,10-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyMSSVWLBYGFFZGU-UHFFFAOYSA-N
XLogP2.56
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
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-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (CID 18920250) is 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is CN1CCC=C(c2nsnc2OCCCc2ccc(F)cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is MSSVWLBYGFFZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS.C2H2O4/c1-21-10-2-5-14(12-21)16-17(20-23-19-16)22-11-3-4-13-6-8-15(18)9-7-13;3-1(4)2(5)6/h5-9H,2-4,10-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 423.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 18920250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).