4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide

C20H21N3O2S — CID 16885671

IUPAC4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide
SMILESCc1ccc(-c2ccc(=O)n(CCCC(=O)NCc3cccs3)n2)cc1
InChIInChI=1S/C20H21N3O2S/c1-15-6-8-16(9-7-15)18-10-11-20(25)23(22-18)12-2-5-19(24)21-14-17-4-3-13-26-17/h3-4,6-11,13H,2,5,12,14H2,1H3,(H,21,24)
InChIKeyOFYPKSIMRBAUCF-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.38
Rot. Bonds7

About 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide

4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 16885671) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide
PubChem CID16885671
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide
SMILESCc1ccc(-c2ccc(=O)n(CCCC(=O)NCc3cccs3)n2)cc1
InChIInChI=1S/C20H21N3O2S/c1-15-6-8-16(9-7-15)18-10-11-20(25)23(22-18)12-2-5-19(24)21-14-17-4-3-13-26-17/h3-4,6-11,13H,2,5,12,14H2,1H3,(H,21,24)
InChIKeyOFYPKSIMRBAUCF-UHFFFAOYSA-N
XLogP3.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide (CID 16885671) is 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide is Cc1ccc(-c2ccc(=O)n(CCCC(=O)NCc3cccs3)n2)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is OFYPKSIMRBAUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-15-6-8-16(9-7-15)18-10-11-20(25)23(22-18)12-2-5-19(24)21-14-17-4-3-13-26-17/h3-4,6-11,13H,2,5,12,14H2,1H3,(H,21,24).
What are the key properties of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide?
4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 367.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 16885671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).