(4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane

C26H36N2O4S2 — CID 159611400

IUPAC(4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane
SMILESO=C1OC[C@H](Cc2ccccc2)N1CCC1CCN(C[C@H]2COc3ccccc3O2)CC1.S.S
InChIInChI=1S/C26H32N2O4.2H2S/c29-26-28(22(18-31-26)16-21-6-2-1-3-7-21)15-12-20-10-13-27(14-11-20)17-23-19-30-24-8-4-5-9-25(24)32-23;;/h1-9,20,22-23H,10-19H2;2*1H2/t22-,23-;;/m0../s1
InChIKeyMMSSZTGBPIDBKS-YPSJUKSRSA-N
MW504.72 g/mol
LogP4.22
Rot. Bonds7

About (4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane

(4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane (PubChem CID 159611400) has the molecular formula C26H36N2O4S2 and a molecular weight of 504.72 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane
PubChem CID159611400
Molecular FormulaC26H36N2O4S2
Molecular Weight504.72 g/mol
Exact Mass504.21
IUPAC Name(4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane
SMILESO=C1OC[C@H](Cc2ccccc2)N1CCC1CCN(C[C@H]2COc3ccccc3O2)CC1.S.S
InChIInChI=1S/C26H32N2O4.2H2S/c29-26-28(22(18-31-26)16-21-6-2-1-3-7-21)15-12-20-10-13-27(14-11-20)17-23-19-30-24-8-4-5-9-25(24)32-23;;/h1-9,20,22-23H,10-19H2;2*1H2/t22-,23-;;/m0../s1
InChIKeyMMSSZTGBPIDBKS-YPSJUKSRSA-N
XLogP4.22
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.72
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane with MolForge

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Related Compounds

(4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90273112
(4S)-4-benzyl-3-[2-[1-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane
CID 159781108
3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90273091
(4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one
CID 77107335
(4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 118531900
(4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one
CID 122679417
(4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 118531901
(4R)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-hydroxyphenoxy)methyl]-1,3-oxazolidin-2-one
CID 77105522
(3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile
CID 144663381
1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]imidazolidin-2-one
CID 15839670
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 10811319

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane?
The IUPAC name of (4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane (CID 159611400) is (4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane.
What is the SMILES notation for (4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane?
The canonical SMILES for (4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane is O=C1OC[C@H](Cc2ccccc2)N1CCC1CCN(C[C@H]2COc3ccccc3O2)CC1.S.S.
What is the InChIKey of (4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane?
The InChIKey is MMSSZTGBPIDBKS-YPSJUKSRSA-N. The full InChI is InChI=1S/C26H32N2O4.2H2S/c29-26-28(22(18-31-26)16-21-6-2-1-3-7-21)15-12-20-10-13-27(14-11-20)17-23-19-30-24-8-4-5-9-25(24)32-23;;/h1-9,20,22-23H,10-19H2;2*1H2/t22-,23-;;/m0../s1.
What are the key properties of (4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane?
(4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane has a molecular weight of 504.72 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane is sourced from PubChem (CID 159611400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).