5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H24N6S — CID 58529360

IUPAC5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(C3CCNCC3)cc(-c3ccc4nc(Cc5ccccc5)sc4c3)c12
InChIInChI=1S/C25H24N6S/c26-25-24-19(14-21(31(24)29-15-28-25)17-8-10-27-11-9-17)18-6-7-20-22(13-18)32-23(30-20)12-16-4-2-1-3-5-16/h1-7,13-15,17,27H,8-12H2,(H2,26,28,29)
InChIKeyVEARBBBIENOEOU-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.65
Rot. Bonds4

About 5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529360) has the molecular formula C25H24N6S and a molecular weight of 440.58 g/mol. Its IUPAC name is 5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529360
Molecular FormulaC25H24N6S
Molecular Weight440.58 g/mol
Exact Mass440.18
IUPAC Name5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(C3CCNCC3)cc(-c3ccc4nc(Cc5ccccc5)sc4c3)c12
InChIInChI=1S/C25H24N6S/c26-25-24-19(14-21(31(24)29-15-28-25)17-8-10-27-11-9-17)18-6-7-20-22(13-18)32-23(30-20)12-16-4-2-1-3-5-16/h1-7,13-15,17,27H,8-12H2,(H2,26,28,29)
InChIKeyVEARBBBIENOEOU-UHFFFAOYSA-N
XLogP4.65
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine 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 5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529360) is 5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(C3CCNCC3)cc(-c3ccc4nc(Cc5ccccc5)sc4c3)c12.
What is the InChIKey of 5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VEARBBBIENOEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6S/c26-25-24-19(14-21(31(24)29-15-28-25)17-8-10-27-11-9-17)18-6-7-20-22(13-18)32-23(30-20)12-16-4-2-1-3-5-16/h1-7,13-15,17,27H,8-12H2,(H2,26,28,29).
What are the key properties of 5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 440.58 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).