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

C23H30N4O2S — CID 28810678

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

2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 28810678) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 28810678
• Molecular Formula: C23H30N4O2S
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.21
• IUPAC Name: 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• SMILES: COc1ccc(CN2CCN(Cc3ccc4nsnc4c3)C[C@@H]2CCO)c(C)c1C
• InChI: InChI=1S/C23H30N4O2S/c1-16-17(2)23(29-3)7-5-19(16)14-27-10-9-26(15-20(27)8-11-28)13-18-4-6-21-22(12-18)25-30-24-21/h4-7,12,20,28H,8-11,13-15H2,1-3H3/t20-/m0/s1
• InChIKey: KURJXCDLEKQOSX-FQEVSTJZSA-N
• XLogP: 3.39
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	3.39
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-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (CID 28810678) is 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.

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

The canonical SMILES for 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3ccc4nsnc4c3)C[C@@H]2CCO)c(C)c1C.

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

The InChIKey is KURJXCDLEKQOSX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-16-17(2)23(29-3)7-5-19(16)14-27-10-9-26(15-20(27)8-11-28)13-18-4-6-21-22(12-18)25-30-24-21/h4-7,12,20,28H,8-11,13-15H2,1-3H3/t20-/m0/s1.

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

2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 426.59 g/mol, XLogP of 3.39, 7 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-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 28810678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).