2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol

C18H22N4OS2 — CID 95188636

About 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol

2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 95188636) has the molecular formula C18H22N4OS2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• PubChem CID: 95188636
• Molecular Formula: C18H22N4OS2
• Molecular Weight: 374.54 g/mol
• Exact Mass: 374.12
• IUPAC Name: 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• SMILES: OCC[C@H]1CN(Cc2ccc3nsnc3c2)CCN1Cc1cccs1
• InChI: InChI=1S/C18H22N4OS2/c23-8-5-15-12-21(6-7-22(15)13-16-2-1-9-24-16)11-14-3-4-17-18(10-14)20-25-19-17/h1-4,9-10,15,23H,5-8,11-13H2/t15-/m0/s1
• InChIKey: ZEEIDUASHOEYHT-HNNXBMFYSA-N
• XLogP: 2.82
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol (CID 95188636) is 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol is OCC[C@H]1CN(Cc2ccc3nsnc3c2)CCN1Cc1cccs1.

What is the InChIKey of 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?

The InChIKey is ZEEIDUASHOEYHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4OS2/c23-8-5-15-12-21(6-7-22(15)13-16-2-1-9-24-16)11-14-3-4-17-18(10-14)20-25-19-17/h1-4,9-10,15,23H,5-8,11-13H2/t15-/m0/s1.

What are the key properties of 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?

2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 374.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 95188636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).