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

C15H25N3OS — CID 18920353

IUPAC3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIInChI=1S/C15H25N3OS/c1-3-4-5-6-7-11-19-15-14(16-20-17-15)13-9-8-10-18(2)12-13/h9H,3-8,10-12H2,1-2H3
InChIKeyXNHZKFQJIBIRBV-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.61
Rot. Bonds8

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

3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (PubChem CID 18920353) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
PubChem CID18920353
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIInChI=1S/C15H25N3OS/c1-3-4-5-6-7-11-19-15-14(16-20-17-15)13-9-8-10-18(2)12-13/h9H,3-8,10-12H2,1-2H3
InChIKeyXNHZKFQJIBIRBV-UHFFFAOYSA-N
XLogP3.61
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.61
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-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (CID 18920353) is 3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is CCCCCCCOc1nsnc1C1=CCCN(C)C1.
What is the InChIKey of 3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The InChIKey is XNHZKFQJIBIRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-3-4-5-6-7-11-19-15-14(16-20-17-15)13-9-8-10-18(2)12-13/h9H,3-8,10-12H2,1-2H3.
What are the key properties of 3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole has a molecular weight of 295.45 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 18920353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).