2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile

C22H25N5S — CID 171740085

IUPAC2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile
SMILESCC1(C)CC(Nc2ccc(-c3cc4cc(C#N)ccc4s3)nn2)CC(C)(C)N1
InChIInChI=1S/C22H25N5S/c1-21(2)11-16(12-22(3,4)27-21)24-20-8-6-17(25-26-20)19-10-15-9-14(13-23)5-7-18(15)28-19/h5-10,16,27H,11-12H2,1-4H3,(H,24,26)
InChIKeyRXUMFBFMGRJNIX-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.95
Rot. Bonds3

About 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile

2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile (PubChem CID 171740085) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile
PubChem CID171740085
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC Name2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile
SMILESCC1(C)CC(Nc2ccc(-c3cc4cc(C#N)ccc4s3)nn2)CC(C)(C)N1
InChIInChI=1S/C22H25N5S/c1-21(2)11-16(12-22(3,4)27-21)24-20-8-6-17(25-26-20)19-10-15-9-14(13-23)5-7-18(15)28-19/h5-10,16,27H,11-12H2,1-4H3,(H,24,26)
InChIKeyRXUMFBFMGRJNIX-UHFFFAOYSA-N
XLogP4.95
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile?
The IUPAC name of 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile (CID 171740085) is 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile is CC1(C)CC(Nc2ccc(-c3cc4cc(C#N)ccc4s3)nn2)CC(C)(C)N1.
What is the InChIKey of 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile?
The InChIKey is RXUMFBFMGRJNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S/c1-21(2)11-16(12-22(3,4)27-21)24-20-8-6-17(25-26-20)19-10-15-9-14(13-23)5-7-18(15)28-19/h5-10,16,27H,11-12H2,1-4H3,(H,24,26).
What are the key properties of 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile?
2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile has a molecular weight of 391.54 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 171740085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).