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

C24H28N4O3 — CID 110082676

IUPAC4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCCCC2c2nnc(-c3cccnc3)o2)c1C
InChIInChI=1S/C24H28N4O3/c1-17-8-5-11-21(18(17)2)30-15-7-12-22(29)28-14-4-3-10-20(28)24-27-26-23(31-24)19-9-6-13-25-16-19/h5-6,8-9,11,13,16,20H,3-4,7,10,12,14-15H2,1-2H3
InChIKeyQZEBLWKQVLFXBT-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.66
Rot. Bonds7

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

4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 110082676) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID110082676
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCCCC2c2nnc(-c3cccnc3)o2)c1C
InChIInChI=1S/C24H28N4O3/c1-17-8-5-11-21(18(17)2)30-15-7-12-22(29)28-14-4-3-10-20(28)24-27-26-23(31-24)19-9-6-13-25-16-19/h5-6,8-9,11,13,16,20H,3-4,7,10,12,14-15H2,1-2H3
InChIKeyQZEBLWKQVLFXBT-UHFFFAOYSA-N
XLogP4.66
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-2-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 110082680
cyclopropyl-[2-[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 127244442
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
2-[(2S)-1-(2-phenoxyethylsulfonyl)pyrrolidin-2-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 92575390
cyclohexyl-[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 51137840
(4-methylphenyl)-[(2S)-2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 124968761
4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
CID 55764594
1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 92586495
3-(3-fluorophenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92568899
3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 55595949
4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119336667
3-(2-methylindol-1-yl)-1-[(2R)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]propan-1-one
CID 124998375

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one (CID 110082676) is 4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one is Cc1cccc(OCCCC(=O)N2CCCCC2c2nnc(-c3cccnc3)o2)c1C.
What is the InChIKey of 4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is QZEBLWKQVLFXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17-8-5-11-21(18(17)2)30-15-7-12-22(29)28-14-4-3-10-20(28)24-27-26-23(31-24)19-9-6-13-25-16-19/h5-6,8-9,11,13,16,20H,3-4,7,10,12,14-15H2,1-2H3.
What are the key properties of 4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one?
4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 420.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenoxy)-1-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110082676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).