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

C28H44N6O4S2 — CID 173264681

IUPACbis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid
SMILESCCCCCc1nsnc1C1=CCCN(C)C1.CCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/2C13H21N3S.C2H2O4/c2*1-3-4-5-8-12-13(15-17-14-12)11-7-6-9-16(2)10-11;3-1(4)2(5)6/h2*7H,3-6,8-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDFTTXUJUJRUBBT-UHFFFAOYSA-N
MW592.83 g/mol
LogP5.14
Rot. Bonds10

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

bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid (PubChem CID 173264681) has the molecular formula C28H44N6O4S2 and a molecular weight of 592.83 g/mol. Its IUPAC name is bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid.

Molecular Properties

Compound Namebis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid
PubChem CID173264681
Molecular FormulaC28H44N6O4S2
Molecular Weight592.83 g/mol
Exact Mass592.29
IUPAC Namebis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid
SMILESCCCCCc1nsnc1C1=CCCN(C)C1.CCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/2C13H21N3S.C2H2O4/c2*1-3-4-5-8-12-13(15-17-14-12)11-7-6-9-16(2)10-11;3-1(4)2(5)6/h2*7H,3-6,8-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDFTTXUJUJRUBBT-UHFFFAOYSA-N
XLogP5.14
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid?
The IUPAC name of bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid (CID 173264681) is bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid.
What is the SMILES notation for bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid?
The canonical SMILES for bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid is CCCCCc1nsnc1C1=CCCN(C)C1.CCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid?
The InChIKey is DFTTXUJUJRUBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21N3S.C2H2O4/c2*1-3-4-5-8-12-13(15-17-14-12)11-7-6-9-16(2)10-11;3-1(4)2(5)6/h2*7H,3-6,8-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid?
bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid has a molecular weight of 592.83 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentyl-1,2,5-thiadiazole);oxalic acid is sourced from PubChem (CID 173264681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).