2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone

C20H21N3O3S — CID 52952297

IUPAC2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCC(c3nc(-c4cccs4)no3)CC2)c1
InChIInChI=1S/C20H21N3O3S/c1-25-16-5-2-4-14(12-16)13-18(24)23-9-7-15(8-10-23)20-21-19(22-26-20)17-6-3-11-27-17/h2-6,11-12,15H,7-10,13H2,1H3
InChIKeyIKKRSNOZXTUUFJ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.76
Rot. Bonds5

About 2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone

2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 52952297) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
PubChem CID52952297
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCC(c3nc(-c4cccs4)no3)CC2)c1
InChIInChI=1S/C20H21N3O3S/c1-25-16-5-2-4-14(12-16)13-18(24)23-9-7-15(8-10-23)20-21-19(22-26-20)17-6-3-11-27-17/h2-6,11-12,15H,7-10,13H2,1H3
InChIKeyIKKRSNOZXTUUFJ-UHFFFAOYSA-N
XLogP3.76
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone (CID 52952297) is 2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone is COc1cccc(CC(=O)N2CCC(c3nc(-c4cccs4)no3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is IKKRSNOZXTUUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-25-16-5-2-4-14(12-16)13-18(24)23-9-7-15(8-10-23)20-21-19(22-26-20)17-6-3-11-27-17/h2-6,11-12,15H,7-10,13H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 383.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 52952297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).