5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile

C16H18N4OS — CID 97225547

IUPAC5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2C[C@@H](c3ccsc3)O[C@@H](C)C2)c(C#N)c1C
InChIInChI=1S/C16H18N4OS/c1-10-7-20(8-15(21-10)13-4-5-22-9-13)16-14(6-17)11(2)12(3)18-19-16/h4-5,9-10,15H,7-8H2,1-3H3/t10-,15-/m0/s1
InChIKeyXXAUJLFZBYDVLU-BONVTDFDSA-N
MW314.41 g/mol
LogP2.99
Rot. Bonds2

About 5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile (PubChem CID 97225547) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile
PubChem CID97225547
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2C[C@@H](c3ccsc3)O[C@@H](C)C2)c(C#N)c1C
InChIInChI=1S/C16H18N4OS/c1-10-7-20(8-15(21-10)13-4-5-22-9-13)16-14(6-17)11(2)12(3)18-19-16/h4-5,9-10,15H,7-8H2,1-3H3/t10-,15-/m0/s1
InChIKeyXXAUJLFZBYDVLU-BONVTDFDSA-N
XLogP2.99
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile (CID 97225547) is 5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile is Cc1nnc(N2C[C@@H](c3ccsc3)O[C@@H](C)C2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile?
The InChIKey is XXAUJLFZBYDVLU-BONVTDFDSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10-7-20(8-15(21-10)13-4-5-22-9-13)16-14(6-17)11(2)12(3)18-19-16/h4-5,9-10,15H,7-8H2,1-3H3/t10-,15-/m0/s1.
What are the key properties of 5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[(2S,6R)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 97225547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).