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

C20H23N5O2S — CID 16669503

IUPAC2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCc1nccn1CCC(=O)N1CCCC(n2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C20H23N5O2S/c1-15-21-9-12-23(15)11-8-19(26)24-10-2-4-16(14-24)25-20(27)7-6-17(22-25)18-5-3-13-28-18/h3,5-7,9,12-13,16H,2,4,8,10-11,14H2,1H3
InChIKeyKOQSCBQTYJGASY-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.73
Rot. Bonds5

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

2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 16669503) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID16669503
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCc1nccn1CCC(=O)N1CCCC(n2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C20H23N5O2S/c1-15-21-9-12-23(15)11-8-19(26)24-10-2-4-16(14-24)25-20(27)7-6-17(22-25)18-5-3-13-28-18/h3,5-7,9,12-13,16H,2,4,8,10-11,14H2,1H3
InChIKeyKOQSCBQTYJGASY-UHFFFAOYSA-N
XLogP2.73
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.73
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-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one (CID 16669503) is 2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one is Cc1nccn1CCC(=O)N1CCCC(n2nc(-c3cccs3)ccc2=O)C1.
What is the InChIKey of 2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is KOQSCBQTYJGASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-15-21-9-12-23(15)11-8-19(26)24-10-2-4-16(14-24)25-20(27)7-6-17(22-25)18-5-3-13-28-18/h3,5-7,9,12-13,16H,2,4,8,10-11,14H2,1H3.
What are the key properties of 2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 397.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 16669503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).