4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one

C23H27N5O3 — CID 110235518

IUPAC4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCCC(c3nnc(-c4cnccn4)o3)C2)c(C)c1
InChIInChI=1S/C23H27N5O3/c1-16-7-8-20(17(2)13-16)30-12-4-6-21(29)28-11-3-5-18(15-28)22-26-27-23(31-22)19-14-24-9-10-25-19/h7-10,13-14,18H,3-6,11-12,15H2,1-2H3
InChIKeyUYNYWBMKODOSHX-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.71
Rot. Bonds7

About 4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one

4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 110235518) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID110235518
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCCC(c3nnc(-c4cnccn4)o3)C2)c(C)c1
InChIInChI=1S/C23H27N5O3/c1-16-7-8-20(17(2)13-16)30-12-4-6-21(29)28-11-3-5-18(15-28)22-26-27-23(31-22)19-14-24-9-10-25-19/h7-10,13-14,18H,3-6,11-12,15H2,1-2H3
InChIKeyUYNYWBMKODOSHX-UHFFFAOYSA-N
XLogP3.71
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 92556137
6-[4-(2,4-dimethylphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136881343
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 95849787
3-(2,4-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124594599
3-phenyl-1-[(3R)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]propan-1-one
CID 92574587
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110236030
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
2-[4-oxo-4-[4-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954068
1-[(3S)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
CID 99963730
2-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 92572835
2-(3-methylphenoxy)-1-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
CID 90540157

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one (CID 110235518) is 4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one is Cc1ccc(OCCCC(=O)N2CCCC(c3nnc(-c4cnccn4)o3)C2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is UYNYWBMKODOSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16-7-8-20(17(2)13-16)30-12-4-6-21(29)28-11-3-5-18(15-28)22-26-27-23(31-22)19-14-24-9-10-25-19/h7-10,13-14,18H,3-6,11-12,15H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one?
4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 421.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenoxy)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110235518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).