2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile

C17H22N4O2S — CID 71999572

IUPAC2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
SMILESCCOC(C)c1nc(Cn2nc(CC)c(CC)c(C#N)c2=O)cs1
InChIInChI=1S/C17H22N4O2S/c1-5-13-14(8-18)17(22)21(20-15(13)6-2)9-12-10-24-16(19-12)11(4)23-7-3/h10-11H,5-7,9H2,1-4H3
InChIKeyWIGDWJQBLSXECB-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.84
Rot. Bonds7

About 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile

2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 71999572) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
PubChem CID71999572
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
SMILESCCOC(C)c1nc(Cn2nc(CC)c(CC)c(C#N)c2=O)cs1
InChIInChI=1S/C17H22N4O2S/c1-5-13-14(8-18)17(22)21(20-15(13)6-2)9-12-10-24-16(19-12)11(4)23-7-3/h10-11H,5-7,9H2,1-4H3
InChIKeyWIGDWJQBLSXECB-UHFFFAOYSA-N
XLogP2.84
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile (CID 71999572) is 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile is CCOC(C)c1nc(Cn2nc(CC)c(CC)c(C#N)c2=O)cs1.
What is the InChIKey of 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is WIGDWJQBLSXECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-5-13-14(8-18)17(22)21(20-15(13)6-2)9-12-10-24-16(19-12)11(4)23-7-3/h10-11H,5-7,9H2,1-4H3.
What are the key properties of 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 346.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 71999572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).