ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate

C16H19N3O2S — CID 20947197

IUPACethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C16H19N3O2S/c1-2-21-16(20)12-7-9-19(10-8-12)15-6-5-13(17-18-15)14-4-3-11-22-14/h3-6,11-12H,2,7-10H2,1H3
InChIKeyXKTQNIDPNGDZKD-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.98
Rot. Bonds4

About ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate

ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate (PubChem CID 20947197) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate
PubChem CID20947197
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Nameethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C16H19N3O2S/c1-2-21-16(20)12-7-9-19(10-8-12)15-6-5-13(17-18-15)14-4-3-11-22-14/h3-6,11-12H,2,7-10H2,1H3
InChIKeyXKTQNIDPNGDZKD-UHFFFAOYSA-N
XLogP2.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate (CID 20947197) is ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1.
What is the InChIKey of ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate?
The InChIKey is XKTQNIDPNGDZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-21-16(20)12-7-9-19(10-8-12)15-6-5-13(17-18-15)14-4-3-11-22-14/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate?
ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 20947197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).