(3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one

C24H34N4O2S — CID 25457178

IUPAC(3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one
SMILESO=C1NCCN(C/C=C/c2ccccc2)[C@H]1CC(=O)N1CCC(N2CCSCC2)CC1
InChIInChI=1S/C24H34N4O2S/c29-23(28-12-8-21(9-13-28)26-15-17-31-18-16-26)19-22-24(30)25-10-14-27(22)11-4-7-20-5-2-1-3-6-20/h1-7,21-22H,8-19H2,(H,25,30)/b7-4+/t22-/m0/s1
InChIKeyMCVBXLBLDUAMMQ-SNXGKTBFSA-N
MW442.63 g/mol
LogP1.93
Rot. Bonds6

About (3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one

(3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one (PubChem CID 25457178) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is (3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one
PubChem CID25457178
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name(3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one
SMILESO=C1NCCN(C/C=C/c2ccccc2)[C@H]1CC(=O)N1CCC(N2CCSCC2)CC1
InChIInChI=1S/C24H34N4O2S/c29-23(28-12-8-21(9-13-28)26-15-17-31-18-16-26)19-22-24(30)25-10-14-27(22)11-4-7-20-5-2-1-3-6-20/h1-7,21-22H,8-19H2,(H,25,30)/b7-4+/t22-/m0/s1
InChIKeyMCVBXLBLDUAMMQ-SNXGKTBFSA-N
XLogP1.93
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(methylamino)-2-oxoethyl]-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
CID 95721162
N-(2-hydroxyethyl)-N-methyl-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
CID 56901443
methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate
CID 129393431
4-(furan-3-ylmethyl)-3-(2-oxo-2-thiomorpholin-4-ylethyl)piperazin-2-one
CID 45238416
(3R)-4-(3-methylbut-2-enyl)-3-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42095648
(3R)-4-[(2,3-difluorophenyl)methyl]-3-[2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42210083
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
(3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one
CID 25453522
2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide
CID 45243840
2-[(2R)-3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide
CID 42457515
N-[2-(1H-indol-3-yl)ethyl]-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
CID 42117477
(3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 95709133

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one?
The IUPAC name of (3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one (CID 25457178) is (3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one?
The canonical SMILES for (3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one is O=C1NCCN(C/C=C/c2ccccc2)[C@H]1CC(=O)N1CCC(N2CCSCC2)CC1.
What is the InChIKey of (3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one?
The InChIKey is MCVBXLBLDUAMMQ-SNXGKTBFSA-N. The full InChI is InChI=1S/C24H34N4O2S/c29-23(28-12-8-21(9-13-28)26-15-17-31-18-16-26)19-22-24(30)25-10-14-27(22)11-4-7-20-5-2-1-3-6-20/h1-7,21-22H,8-19H2,(H,25,30)/b7-4+/t22-/m0/s1.
What are the key properties of (3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one?
(3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one has a molecular weight of 442.63 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one is sourced from PubChem (CID 25457178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).