N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide

C25H28N4O2S — CID 53368776

IUPACN-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C25H28N4O2S/c1-32-22-9-7-20(8-10-22)23-11-12-25(31)29(27-23)18-24(30)26-21-13-15-28(16-14-21)17-19-5-3-2-4-6-19/h2-12,21H,13-18H2,1H3,(H,26,30)
InChIKeyNTMKYMDLAHSIKZ-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.41
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide

N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 53368776) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID53368776
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C25H28N4O2S/c1-32-22-9-7-20(8-10-22)23-11-12-25(31)29(27-23)18-24(30)26-21-13-15-28(16-14-21)17-19-5-3-2-4-6-19/h2-12,21H,13-18H2,1H3,(H,26,30)
InChIKeyNTMKYMDLAHSIKZ-UHFFFAOYSA-N
XLogP3.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 52901301
N-cyclooctyl-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 5053338
6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one
CID 96557622
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55841099
N-(1-benzylpiperidin-4-yl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8542398
2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 52899767
(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid
CID 95395022
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
N-(2,2-dimethyloxan-4-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 52995964
N-(1-benzylpiperidin-4-yl)-2-methyl-5-methylsulfanylbenzamide
CID 55532512
N-(1-benzylpiperidin-4-yl)-2-(1-oxophthalazin-2-yl)acetamide
CID 35558093
(3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 52898523

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide (CID 53368776) is N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide is CSc1ccc(-c2ccc(=O)n(CC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is NTMKYMDLAHSIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-32-22-9-7-20(8-10-22)23-11-12-25(31)29(27-23)18-24(30)26-21-13-15-28(16-14-21)17-19-5-3-2-4-6-19/h2-12,21H,13-18H2,1H3,(H,26,30).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide?
N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 448.59 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 53368776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).