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

C20H25N3O5S — CID 18920319

IUPAC3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid
SMILESCC1NCCC=C1c1nsnc1OCCC(C)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23N3OS.C2H2O4/c1-13(15-7-4-3-5-8-15)10-12-22-18-17(20-23-21-18)16-9-6-11-19-14(16)2;3-1(4)2(5)6/h3-5,7-9,13-14,19H,6,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRDNDDELLTCLNCZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.03
Rot. Bonds6

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

3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid (PubChem CID 18920319) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid
PubChem CID18920319
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid
SMILESCC1NCCC=C1c1nsnc1OCCC(C)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23N3OS.C2H2O4/c1-13(15-7-4-3-5-8-15)10-12-22-18-17(20-23-21-18)16-9-6-11-19-14(16)2;3-1(4)2(5)6/h3-5,7-9,13-14,19H,6,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRDNDDELLTCLNCZ-UHFFFAOYSA-N
XLogP3.03
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid (CID 18920319) is 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid is CC1NCCC=C1c1nsnc1OCCC(C)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is RDNDDELLTCLNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.C2H2O4/c1-13(15-7-4-3-5-8-15)10-12-22-18-17(20-23-21-18)16-9-6-11-19-14(16)2;3-1(4)2(5)6/h3-5,7-9,13-14,19H,6,10-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid?
3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 419.50 g/mol, XLogP of 3.03, 6 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-(3-phenylbutoxy)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 18920319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).