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

C22H25N3O3S — CID 90642729

IUPAC2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1C
InChIInChI=1S/C22H25N3O3S/c1-15-10-16(5-6-19(15)27-2)12-21(26)25-8-3-4-17(13-25)11-20-23-22(24-28-20)18-7-9-29-14-18/h5-7,9-10,14,17H,3-4,8,11-13H2,1-2H3
InChIKeyYIHOTBCZNULKOI-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.14
Rot. Bonds6

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

2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 90642729) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
PubChem CID90642729
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1C
InChIInChI=1S/C22H25N3O3S/c1-15-10-16(5-6-19(15)27-2)12-21(26)25-8-3-4-17(13-25)11-20-23-22(24-28-20)18-7-9-29-14-18/h5-7,9-10,14,17H,3-4,8,11-13H2,1-2H3
InChIKeyYIHOTBCZNULKOI-UHFFFAOYSA-N
XLogP4.14
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 99879009
(Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 90642582
[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 90642728
(2-methoxyphenyl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642556
2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 90641908
3-chloro-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642546
3-cyclohexyl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642538
N-(2-methylphenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 90642769
2-propyl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]pentan-1-one
CID 90642532
[2-methyl-1-oxo-1-[(3R)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-2-yl] acetate
CID 99878997
(5-methylpyrazin-2-yl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642723
2-pyrazol-1-yl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 90642645

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (CID 90642729) is 2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is YIHOTBCZNULKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-10-16(5-6-19(15)27-2)12-21(26)25-8-3-4-17(13-25)11-20-23-22(24-28-20)18-7-9-29-14-18/h5-7,9-10,14,17H,3-4,8,11-13H2,1-2H3.
What are the key properties of 2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 411.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90642729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).