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

C22H30N2O3S — CID 5102760

IUPAC3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1C1CCN(C(=O)CCSC=Cc2ccccc2)CC1
InChIInChI=1S/C22H30N2O3S/c1-17(2)20-16-27-22(26)24(20)19-8-12-23(13-9-19)21(25)11-15-28-14-10-18-6-4-3-5-7-18/h3-7,10,14,17,19-20H,8-9,11-13,15-16H2,1-2H3
InChIKeyUMKJYLJRPQZIPO-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.25
Rot. Bonds7

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

3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 5102760) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID5102760
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1C1CCN(C(=O)CCSC=Cc2ccccc2)CC1
InChIInChI=1S/C22H30N2O3S/c1-17(2)20-16-27-22(26)24(20)19-8-12-23(13-9-19)21(25)11-15-28-14-10-18-6-4-3-5-7-18/h3-7,10,14,17,19-20H,8-9,11-13,15-16H2,1-2H3
InChIKeyUMKJYLJRPQZIPO-UHFFFAOYSA-N
XLogP4.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.25
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 3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 5102760) is 3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1COC(=O)N1C1CCN(C(=O)CCSC=Cc2ccccc2)CC1.
What is the InChIKey of 3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is UMKJYLJRPQZIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-17(2)20-16-27-22(26)24(20)19-8-12-23(13-9-19)21(25)11-15-28-14-10-18-6-4-3-5-7-18/h3-7,10,14,17,19-20H,8-9,11-13,15-16H2,1-2H3.
What are the key properties of 3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 402.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-phenylethenylsulfanyl)propanoyl]piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 5102760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).