2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one

C19H21N7OS — CID 136593625

IUPAC2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one
SMILESNC1CCCN(c2nc3c(=O)n(CC4=Nc5ccccc5CS4)ncc3[nH]2)C1
InChIInChI=1S/C19H21N7OS/c20-13-5-3-7-25(9-13)19-23-15-8-21-26(18(27)17(15)24-19)10-16-22-14-6-2-1-4-12(14)11-28-16/h1-2,4,6,8,13H,3,5,7,9-11,20H2,(H,23,24)
InChIKeyVGKZPZQVPAOUKJ-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.02
Rot. Bonds3

About 2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one

2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one (PubChem CID 136593625) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one
PubChem CID136593625
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one
SMILESNC1CCCN(c2nc3c(=O)n(CC4=Nc5ccccc5CS4)ncc3[nH]2)C1
InChIInChI=1S/C19H21N7OS/c20-13-5-3-7-25(9-13)19-23-15-8-21-26(18(27)17(15)24-19)10-16-22-14-6-2-1-4-12(14)11-28-16/h1-2,4,6,8,13H,3,5,7,9-11,20H2,(H,23,24)
InChIKeyVGKZPZQVPAOUKJ-UHFFFAOYSA-N
XLogP2.02
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one 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-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one (CID 136593625) is 2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one is NC1CCCN(c2nc3c(=O)n(CC4=Nc5ccccc5CS4)ncc3[nH]2)C1.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one?
The InChIKey is VGKZPZQVPAOUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c20-13-5-3-7-25(9-13)19-23-15-8-21-26(18(27)17(15)24-19)10-16-22-14-6-2-1-4-12(14)11-28-16/h1-2,4,6,8,13H,3,5,7,9-11,20H2,(H,23,24).
What are the key properties of 2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one?
2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one has a molecular weight of 395.49 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 136593625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).