3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid

C15H23N3O5S — CID 19075259

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid
SMILESCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C13H21N3OS.C2H2O4/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11;3-1(4)2(5)6/h7H,3-6,8-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYHSTVGGWUUGEEJ-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.98
Rot. Bonds6

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

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid (PubChem CID 19075259) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid
PubChem CID19075259
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid
SMILESCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C13H21N3OS.C2H2O4/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11;3-1(4)2(5)6/h7H,3-6,8-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYHSTVGGWUUGEEJ-UHFFFAOYSA-N
XLogP1.98
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.98
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-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid (CID 19075259) is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid is CCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid?
The InChIKey is YHSTVGGWUUGEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS.C2H2O4/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11;3-1(4)2(5)6/h7H,3-6,8-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid?
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid has a molecular weight of 357.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 19075259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).