4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one

C21H28N2O3S — CID 3732635

IUPAC4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCCC1COC(=O)N1C1CCN(C(=O)CCSC=Cc2ccccc2)CC1
InChIInChI=1S/C21H28N2O3S/c1-2-18-16-26-21(25)23(18)19-8-12-22(13-9-19)20(24)11-15-27-14-10-17-6-4-3-5-7-17/h3-7,10,14,18-19H,2,8-9,11-13,15-16H2,1H3
InChIKeyLYMCPXIJHUMWSG-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.00
Rot. Bonds7

About 4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one

4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 3732635) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID3732635
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCCC1COC(=O)N1C1CCN(C(=O)CCSC=Cc2ccccc2)CC1
InChIInChI=1S/C21H28N2O3S/c1-2-18-16-26-21(25)23(18)19-8-12-22(13-9-19)20(24)11-15-27-14-10-17-6-4-3-5-7-17/h3-7,10,14,18-19H,2,8-9,11-13,15-16H2,1H3
InChIKeyLYMCPXIJHUMWSG-UHFFFAOYSA-N
XLogP4.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one (CID 3732635) is 4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one is CCC1COC(=O)N1C1CCN(C(=O)CCSC=Cc2ccccc2)CC1.
What is the InChIKey of 4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is LYMCPXIJHUMWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-2-18-16-26-21(25)23(18)19-8-12-22(13-9-19)20(24)11-15-27-14-10-17-6-4-3-5-7-17/h3-7,10,14,18-19H,2,8-9,11-13,15-16H2,1H3.
What are the key properties of 4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 388.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 3732635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).