3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

C21H20FN5OS — CID 47089050

IUPAC3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(C(=O)c3sc4cccc(F)c4c3C)CC2)c(C#N)c1C
InChIInChI=1S/C21H20FN5OS/c1-12-14(3)24-25-20(15(12)11-23)26-7-9-27(10-8-26)21(28)19-13(2)18-16(22)5-4-6-17(18)29-19/h4-6H,7-10H2,1-3H3
InChIKeyMUJKBTTZTRZCOW-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.59
Rot. Bonds2

About 3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 47089050) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID47089050
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(C(=O)c3sc4cccc(F)c4c3C)CC2)c(C#N)c1C
InChIInChI=1S/C21H20FN5OS/c1-12-14(3)24-25-20(15(12)11-23)26-7-9-27(10-8-26)21(28)19-13(2)18-16(22)5-4-6-17(18)29-19/h4-6H,7-10H2,1-3H3
InChIKeyMUJKBTTZTRZCOW-UHFFFAOYSA-N
XLogP3.59
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 47089050) is 3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CCN(C(=O)c3sc4cccc(F)c4c3C)CC2)c(C#N)c1C.
What is the InChIKey of 3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is MUJKBTTZTRZCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-12-14(3)24-25-20(15(12)11-23)26-7-9-27(10-8-26)21(28)19-13(2)18-16(22)5-4-6-17(18)29-19/h4-6H,7-10H2,1-3H3.
What are the key properties of 3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 47089050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).