(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

C27H38N2O4S2 — CID 159781108

About (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

(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 (PubChem CID 159781108) has the molecular formula C27H38N2O4S2 and a molecular weight of 518.75 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159781108
• Molecular Formula: C27H38N2O4S2
• Molecular Weight: 518.75 g/mol
• Exact Mass: 518.23
• IUPAC Name: (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
• SMILES: Cc1ccc2c(c1)O[C@@H](CN1CCC(CCN3C(=O)OC[C@@H]3Cc3ccccc3)CC1)CO2.S.S
• InChI: InChI=1S/C27H34N2O4.2H2S/c1-20-7-8-25-26(15-20)33-24(19-31-25)17-28-12-9-21(10-13-28)11-14-29-23(18-32-27(29)30)16-22-5-3-2-4-6-22;;/h2-8,15,21,23-24H,9-14,16-19H2,1H3;2*1H2/t23-,24-;;/m0../s1
• InChIKey: NHJHZKJIANNRCO-WLKYSPGFSA-N
• XLogP: 4.53
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.75
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc2c(c1)O[C@@H](CN1CCC(CCN3C(=O)OC[C@@H]3Cc3ccccc3)CC1)CO2.S.S.

What is the InChIKey of (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?

The InChIKey is NHJHZKJIANNRCO-WLKYSPGFSA-N. The full InChI is InChI=1S/C27H34N2O4.2H2S/c1-20-7-8-25-26(15-20)33-24(19-31-25)17-28-12-9-21(10-13-28)11-14-29-23(18-32-27(29)30)16-22-5-3-2-4-6-22;;/h2-8,15,21,23-24H,9-14,16-19H2,1H3;2*1H2/t23-,24-;;/m0../s1.

What are the key properties of (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?

(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 has a molecular weight of 518.75 g/mol, XLogP of 4.53, 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)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane is sourced from PubChem (CID 159781108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).