3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole

C16H27N3OS — CID 18920317

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole
SMILESCCCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIInChI=1S/C16H27N3OS/c1-3-4-5-6-7-8-12-20-16-15(17-21-18-16)14-10-9-11-19(2)13-14/h10H,3-9,11-13H2,1-2H3
InChIKeyIVZSSVVWNPQOIC-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.00
Rot. Bonds9

About 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole (PubChem CID 18920317) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole
PubChem CID18920317
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole
SMILESCCCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIInChI=1S/C16H27N3OS/c1-3-4-5-6-7-8-12-20-16-15(17-21-18-16)14-10-9-11-19(2)13-14/h10H,3-9,11-13H2,1-2H3
InChIKeyIVZSSVVWNPQOIC-UHFFFAOYSA-N
XLogP4.00
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole (CID 18920317) is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole is CCCCCCCCOc1nsnc1C1=CCCN(C)C1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole?
The InChIKey is IVZSSVVWNPQOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-3-4-5-6-7-8-12-20-16-15(17-21-18-16)14-10-9-11-19(2)13-14/h10H,3-9,11-13H2,1-2H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole?
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole has a molecular weight of 309.48 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-octoxy-1,2,5-thiadiazole is sourced from PubChem (CID 18920317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).