2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

C22H23N3O3S — CID 95797592

IUPAC2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(Cc1cccc(O)c1)N1CCC(Cn2nc(-c3cccs3)ccc2=O)CC1
InChIInChI=1S/C22H23N3O3S/c26-18-4-1-3-17(13-18)14-22(28)24-10-8-16(9-11-24)15-25-21(27)7-6-19(23-25)20-5-2-12-29-20/h1-7,12-13,16,26H,8-11,14-15H2
InChIKeyVVPGBNCASICYGZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.16
Rot. Bonds5

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

2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 95797592) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID95797592
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(Cc1cccc(O)c1)N1CCC(Cn2nc(-c3cccs3)ccc2=O)CC1
InChIInChI=1S/C22H23N3O3S/c26-18-4-1-3-17(13-18)14-22(28)24-10-8-16(9-11-24)15-25-21(27)7-6-19(23-25)20-5-2-12-29-20/h1-7,12-13,16,26H,8-11,14-15H2
InChIKeyVVPGBNCASICYGZ-UHFFFAOYSA-N
XLogP3.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 95797592) is 2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is O=C(Cc1cccc(O)c1)N1CCC(Cn2nc(-c3cccs3)ccc2=O)CC1.
What is the InChIKey of 2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is VVPGBNCASICYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-18-4-1-3-17(13-18)14-22(28)24-10-8-16(9-11-24)15-25-21(27)7-6-19(23-25)20-5-2-12-29-20/h1-7,12-13,16,26H,8-11,14-15H2.
What are the key properties of 2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 409.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 95797592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).