3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole

C18H16N6O3S2 — CID 10928093

IUPAC3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole
SMILESc1cncc(-c2nsnc2OCCOCCOc2nsnc2-c2cccnc2)c1
InChIInChI=1S/C18H16N6O3S2/c1-3-13(11-19-5-1)15-17(23-28-21-15)26-9-7-25-8-10-27-18-16(22-29-24-18)14-4-2-6-20-12-14/h1-6,11-12H,7-10H2
InChIKeyRTXXMDMYHBLLNH-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.99
Rot. Bonds10

About 3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole

3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole (PubChem CID 10928093) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole
PubChem CID10928093
Molecular FormulaC18H16N6O3S2
Molecular Weight428.50 g/mol
Exact Mass428.07
IUPAC Name3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole
SMILESc1cncc(-c2nsnc2OCCOCCOc2nsnc2-c2cccnc2)c1
InChIInChI=1S/C18H16N6O3S2/c1-3-13(11-19-5-1)15-17(23-28-21-15)26-9-7-25-8-10-27-18-16(22-29-24-18)14-4-2-6-20-12-14/h1-6,11-12H,7-10H2
InChIKeyRTXXMDMYHBLLNH-UHFFFAOYSA-N
XLogP2.99
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole (CID 10928093) is 3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole is c1cncc(-c2nsnc2OCCOCCOc2nsnc2-c2cccnc2)c1.
What is the InChIKey of 3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
The InChIKey is RTXXMDMYHBLLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c1-3-13(11-19-5-1)15-17(23-28-21-15)26-9-7-25-8-10-27-18-16(22-29-24-18)14-4-2-6-20-12-14/h1-6,11-12H,7-10H2.
What are the key properties of 3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole has a molecular weight of 428.50 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 10928093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).