2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

C20H26N2O3S — CID 51630860

About 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 51630860) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• PubChem CID: 51630860
• Molecular Formula: C20H26N2O3S
• Molecular Weight: 374.51 g/mol
• Exact Mass: 374.17
• IUPAC Name: 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• SMILES: OCC[C@H]1CN(Cc2ccc3c(c2)OCCO3)CCN1Cc1ccsc1
• InChI: InChI=1S/C20H26N2O3S/c23-7-3-18-14-21(5-6-22(18)13-17-4-10-26-15-17)12-16-1-2-19-20(11-16)25-9-8-24-19/h1-2,4,10-11,15,18,23H,3,5-9,12-14H2/t18-/m0/s1
• InChIKey: YISVGGTYNGOTST-SFHVURJKSA-N
• XLogP: 2.59
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.51
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (CID 51630860) is 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is OCC[C@H]1CN(Cc2ccc3c(c2)OCCO3)CCN1Cc1ccsc1.

What is the InChIKey of 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?

The InChIKey is YISVGGTYNGOTST-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2O3S/c23-7-3-18-14-21(5-6-22(18)13-17-4-10-26-15-17)12-16-1-2-19-20(11-16)25-9-8-24-19/h1-2,4,10-11,15,18,23H,3,5-9,12-14H2/t18-/m0/s1.

What are the key properties of 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?

2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 374.51 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 51630860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).