2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one

C21H25N5O2S — CID 16669504

IUPAC2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCCc1nccn1CCC(=O)N1CCCC(n2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C21H25N5O2S/c1-2-19-22-10-13-24(19)12-9-20(27)25-11-3-5-16(15-25)26-21(28)8-7-17(23-26)18-6-4-14-29-18/h4,6-8,10,13-14,16H,2-3,5,9,11-12,15H2,1H3
InChIKeyDYCYDTUAABYARK-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.98
Rot. Bonds6

About 2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one

2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 16669504) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID16669504
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCCc1nccn1CCC(=O)N1CCCC(n2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C21H25N5O2S/c1-2-19-22-10-13-24(19)12-9-20(27)25-11-3-5-16(15-25)26-21(28)8-7-17(23-26)18-6-4-14-29-18/h4,6-8,10,13-14,16H,2-3,5,9,11-12,15H2,1H3
InChIKeyDYCYDTUAABYARK-UHFFFAOYSA-N
XLogP2.98
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one (CID 16669504) is 2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one is CCc1nccn1CCC(=O)N1CCCC(n2nc(-c3cccs3)ccc2=O)C1.
What is the InChIKey of 2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is DYCYDTUAABYARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-2-19-22-10-13-24(19)12-9-20(27)25-11-3-5-16(15-25)26-21(28)8-7-17(23-26)18-6-4-14-29-18/h4,6-8,10,13-14,16H,2-3,5,9,11-12,15H2,1H3.
What are the key properties of 2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 411.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 16669504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).