1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one

C26H35ClN4O4 — CID 110078974

IUPAC1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCCc1noc(CCC(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)n1
InChIInChI=1S/C26H35ClN4O4/c1-2-22-28-23(35-29-22)10-11-24(32)31-15-7-12-26(18-31,17-25(33)30-13-4-3-5-14-30)19-34-21-9-6-8-20(27)16-21/h6,8-9,16H,2-5,7,10-15,17-19H2,1H3
InChIKeyKNIVQFZKHUSRLO-UHFFFAOYSA-N
MW503.04 g/mol
LogP4.31
Rot. Bonds9

About 1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 110078974) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is 1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID110078974
Molecular FormulaC26H35ClN4O4
Molecular Weight503.04 g/mol
Exact Mass502.23
IUPAC Name1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCCc1noc(CCC(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)n1
InChIInChI=1S/C26H35ClN4O4/c1-2-22-28-23(35-29-22)10-11-24(32)31-15-7-12-26(18-31,17-25(33)30-13-4-3-5-14-30)19-34-21-9-6-8-20(27)16-21/h6,8-9,16H,2-5,7,10-15,17-19H2,1H3
InChIKeyKNIVQFZKHUSRLO-UHFFFAOYSA-N
XLogP4.31
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.04
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one with MolForge

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Related Compounds

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124981066
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone
CID 125019912
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 125001079
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 125025371
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079016
2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078070
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 124974163
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125006887
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124986359
2-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-3-[(3-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124997157
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 125012189
5-amino-1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]pentan-1-one
CID 124968059

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 110078974) is 1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one is CCc1noc(CCC(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)n1.
What is the InChIKey of 1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is KNIVQFZKHUSRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O4/c1-2-22-28-23(35-29-22)10-11-24(32)31-15-7-12-26(18-31,17-25(33)30-13-4-3-5-14-30)19-34-21-9-6-8-20(27)16-21/h6,8-9,16H,2-5,7,10-15,17-19H2,1H3.
What are the key properties of 1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 503.04 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 110078974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).