3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

C14H16N4OS2 — CID 75501154

IUPAC3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCOC(C)c1nc(CSc2nnc(C)c(C)c2C#N)cs1
InChIInChI=1S/C14H16N4OS2/c1-8-9(2)17-18-14(12(8)5-15)21-7-11-6-20-13(16-11)10(3)19-4/h6,10H,7H2,1-4H3
InChIKeyXXCIGAJSJWBNHK-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.42
Rot. Bonds5

About 3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 75501154) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID75501154
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC Name3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCOC(C)c1nc(CSc2nnc(C)c(C)c2C#N)cs1
InChIInChI=1S/C14H16N4OS2/c1-8-9(2)17-18-14(12(8)5-15)21-7-11-6-20-13(16-11)10(3)19-4/h6,10H,7H2,1-4H3
InChIKeyXXCIGAJSJWBNHK-UHFFFAOYSA-N
XLogP3.42
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-Dimethyl-3-[2-(4-methyl-1,3-thiazol-2-yl)morpholin-4-yl]pyridazine-4-carbonitrile
CID 53539342
5,6-Dimethyl-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pyridazine-4-carbonitrile
CID 60725820
5,6-Dimethyl-3-[[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile
CID 75452434
3-[(2-Cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 75501155
5,6-Diethyl-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pyridazine-4-carbonitrile
CID 80501948
3-[(2-Ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 84599647
5,6-dimethyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)morpholin-4-yl]pyridazine-4-carbonitrile
CID 95138935
5,6-dimethyl-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)morpholin-4-yl]pyridazine-4-carbonitrile
CID 95138936
5,6-dimethyl-3-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile
CID 97348047
5,6-dimethyl-3-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyridazine-4-carbonitrile
CID 97348048
3-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 97810611
3-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 97810612

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (CID 75501154) is 3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is COC(C)c1nc(CSc2nnc(C)c(C)c2C#N)cs1.
What is the InChIKey of 3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is XXCIGAJSJWBNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c1-8-9(2)17-18-14(12(8)5-15)21-7-11-6-20-13(16-11)10(3)19-4/h6,10H,7H2,1-4H3.
What are the key properties of 3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 320.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 75501154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).