2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide

C20H24N4O3S — CID 22513961

IUPAC2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1nn(CC(=O)NCCCN2CCOCC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C20H24N4O3S/c1-14-19-18(15-5-2-3-6-16(15)28-19)20(26)24(22-14)13-17(25)21-7-4-8-23-9-11-27-12-10-23/h2-3,5-6H,4,7-13H2,1H3,(H,21,25)
InChIKeyMJMMIXGNDWGXRT-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.76
Rot. Bonds6

About 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide

2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 22513961) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID22513961
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1nn(CC(=O)NCCCN2CCOCC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C20H24N4O3S/c1-14-19-18(15-5-2-3-6-16(15)28-19)20(26)24(22-14)13-17(25)21-7-4-8-23-9-11-27-12-10-23/h2-3,5-6H,4,7-13H2,1H3,(H,21,25)
InChIKeyMJMMIXGNDWGXRT-UHFFFAOYSA-N
XLogP1.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide (CID 22513961) is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide is Cc1nn(CC(=O)NCCCN2CCOCC2)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is MJMMIXGNDWGXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-14-19-18(15-5-2-3-6-16(15)28-19)20(26)24(22-14)13-17(25)21-7-4-8-23-9-11-27-12-10-23/h2-3,5-6H,4,7-13H2,1H3,(H,21,25).
What are the key properties of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 400.50 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 22513961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).