(3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one

C23H33N3O3 — CID 97342876

IUPAC(3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one
SMILESCc1ccc(CC(=O)N2CCN([C@H]3CCCN(C4CCOCC4)C3=O)CC2)cc1
InChIInChI=1S/C23H33N3O3/c1-18-4-6-19(7-5-18)17-22(27)25-13-11-24(12-14-25)21-3-2-10-26(23(21)28)20-8-15-29-16-9-20/h4-7,20-21H,2-3,8-17H2,1H3/t21-/m0/s1
InChIKeyYAOJZGWUAXFKNR-NRFANRHFSA-N
MW399.54 g/mol
LogP1.85
Rot. Bonds4

About (3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one

(3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one (PubChem CID 97342876) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one
PubChem CID97342876
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one
SMILESCc1ccc(CC(=O)N2CCN([C@H]3CCCN(C4CCOCC4)C3=O)CC2)cc1
InChIInChI=1S/C23H33N3O3/c1-18-4-6-19(7-5-18)17-22(27)25-13-11-24(12-14-25)21-3-2-10-26(23(21)28)20-8-15-29-16-9-20/h4-7,20-21H,2-3,8-17H2,1H3/t21-/m0/s1
InChIKeyYAOJZGWUAXFKNR-NRFANRHFSA-N
XLogP1.85
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[4-(2-methoxybenzoyl)piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one
CID 97342882
(3R)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]pyrrolidin-2-one
CID 97070329
1-(oxan-4-yl)-3-(4-pentylpiperazin-1-yl)piperidin-2-one
CID 75474280
2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 119314457
1-[(3R)-3-hydroxypiperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 93040634
3-[4-[(5-ethoxy-2-pyridinyl)methyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one
CID 75474285
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120930299
(5R)-7-(oxan-4-yl)-2-(2-phenylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97109908
1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63397980
1-methyl-3-[4-(2-phenylacetyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 110723652
N,N-dimethyl-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide
CID 110365768
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one?
The IUPAC name of (3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one (CID 97342876) is (3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one?
The canonical SMILES for (3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one is Cc1ccc(CC(=O)N2CCN([C@H]3CCCN(C4CCOCC4)C3=O)CC2)cc1.
What is the InChIKey of (3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one?
The InChIKey is YAOJZGWUAXFKNR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-18-4-6-19(7-5-18)17-22(27)25-13-11-24(12-14-25)21-3-2-10-26(23(21)28)20-8-15-29-16-9-20/h4-7,20-21H,2-3,8-17H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one?
(3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one has a molecular weight of 399.54 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one is sourced from PubChem (CID 97342876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).