3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one

C17H20ClN3O2 — CID 3593646

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C17H20ClN3O2/c1-12-3-2-10-21(11-12)16(22)9-8-15-19-17(20-23-15)13-4-6-14(18)7-5-13/h4-7,12H,2-3,8-11H2,1H3
InChIKeyDBUCSSYXFNYLJY-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.58
Rot. Bonds4

About 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 3593646) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID3593646
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C17H20ClN3O2/c1-12-3-2-10-21(11-12)16(22)9-8-15-19-17(20-23-15)13-4-6-14(18)7-5-13/h4-7,12H,2-3,8-11H2,1H3
InChIKeyDBUCSSYXFNYLJY-UHFFFAOYSA-N
XLogP3.58
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627561
1-(3-aminopiperidin-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119377763
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239254
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(1,4-diazepan-1-yl)propan-1-one
CID 119414725
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 110334636
1-(3-methylpiperidin-1-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18105333
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543211
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92687613
1-[3-(methylamino)piperidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119489292
(3S,4S)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952427

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one (CID 3593646) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one is CC1CCCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is DBUCSSYXFNYLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12-3-2-10-21(11-12)16(22)9-8-15-19-17(20-23-15)13-4-6-14(18)7-5-13/h4-7,12H,2-3,8-11H2,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 333.82 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 3593646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).