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

C20H23FN4OS — CID 51635866

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

2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 51635866) has the molecular formula C20H23FN4OS and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 51635866
• Molecular Formula: C20H23FN4OS
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.16
• IUPAC Name: 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
• SMILES: OCC[C@H]1CN(Cc2ccc3nsnc3c2)CCN1Cc1ccccc1F
• InChI: InChI=1S/C20H23FN4OS/c21-18-4-2-1-3-16(18)13-25-9-8-24(14-17(25)7-10-26)12-15-5-6-19-20(11-15)23-27-22-19/h1-6,11,17,26H,7-10,12-14H2/t17-/m0/s1
• InChIKey: HRJTVCYIBDJLHQ-KRWDZBQOSA-N
• XLogP: 2.90
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol (CID 51635866) is 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol.

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

The canonical SMILES for 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol is OCC[C@H]1CN(Cc2ccc3nsnc3c2)CCN1Cc1ccccc1F.

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

The InChIKey is HRJTVCYIBDJLHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23FN4OS/c21-18-4-2-1-3-16(18)13-25-9-8-24(14-17(25)7-10-26)12-15-5-6-19-20(11-15)23-27-22-19/h1-6,11,17,26H,7-10,12-14H2/t17-/m0/s1.

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

2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 386.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 51635866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).