2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one

C21H21N3O3S — CID 53041192

IUPAC2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one
SMILESCOc1cccc(C(=O)N2CCC(n3nc(-c4ccsc4)ccc3=O)CC2)c1
InChIInChI=1S/C21H21N3O3S/c1-27-18-4-2-3-15(13-18)21(26)23-10-7-17(8-11-23)24-20(25)6-5-19(22-24)16-9-12-28-14-16/h2-6,9,12-14,17H,7-8,10-11H2,1H3
InChIKeyQJODRDIFPKKWQX-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.46
Rot. Bonds4

About 2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one

2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one (PubChem CID 53041192) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one
PubChem CID53041192
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one
SMILESCOc1cccc(C(=O)N2CCC(n3nc(-c4ccsc4)ccc3=O)CC2)c1
InChIInChI=1S/C21H21N3O3S/c1-27-18-4-2-3-15(13-18)21(26)23-10-7-17(8-11-23)24-20(25)6-5-19(22-24)16-9-12-28-14-16/h2-6,9,12-14,17H,7-8,10-11H2,1H3
InChIKeyQJODRDIFPKKWQX-UHFFFAOYSA-N
XLogP3.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-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-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one?
The IUPAC name of 2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one (CID 53041192) is 2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one.
What is the SMILES notation for 2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one?
The canonical SMILES for 2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one is COc1cccc(C(=O)N2CCC(n3nc(-c4ccsc4)ccc3=O)CC2)c1.
What is the InChIKey of 2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one?
The InChIKey is QJODRDIFPKKWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-18-4-2-3-15(13-18)21(26)23-10-7-17(8-11-23)24-20(25)6-5-19(22-24)16-9-12-28-14-16/h2-6,9,12-14,17H,7-8,10-11H2,1H3.
What are the key properties of 2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one?
2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one has a molecular weight of 395.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-thiophen-3-ylpyridazin-3-one is sourced from PubChem (CID 53041192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).