[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C19H22ClN3O4 — CID 46627561

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC1CCCN(C(=O)COC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C19H22ClN3O4/c1-13-3-2-10-23(11-13)17(24)12-26-18(25)9-8-16-21-19(22-27-16)14-4-6-15(20)7-5-14/h4-7,13H,2-3,8-12H2,1H3
InChIKeyMVAREMVJHJEIIY-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.12
Rot. Bonds6

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

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 46627561) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID46627561
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC1CCCN(C(=O)COC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C19H22ClN3O4/c1-13-3-2-10-23(11-13)17(24)12-26-18(25)9-8-16-21-19(22-27-16)14-4-6-15(20)7-5-14/h4-7,13H,2-3,8-12H2,1H3
InChIKeyMVAREMVJHJEIIY-UHFFFAOYSA-N
XLogP3.12
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
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
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 4062713
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92687613
1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 812534
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 5017264
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543211
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239254
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114208
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(1,4-diazepan-1-yl)propan-1-one
CID 119414725

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 46627561) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is CC1CCCN(C(=O)COC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is MVAREMVJHJEIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-13-3-2-10-23(11-13)17(24)12-26-18(25)9-8-16-21-19(22-27-16)14-4-6-15(20)7-5-14/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 391.86 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 46627561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).