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

C22H28N4O2S — CID 98588287

IUPAC2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(Cc2ccc3nsnc3c2)C[C@H]1CCO
InChIInChI=1S/C22H28N4O2S/c1-2-28-22-6-4-3-5-18(22)15-26-11-10-25(16-19(26)9-12-27)14-17-7-8-20-21(13-17)24-29-23-20/h3-8,13,19,27H,2,9-12,14-16H2,1H3/t19-/m1/s1
InChIKeyZJNNUZSBMIYMJT-LJQANCHMSA-N
MW412.56 g/mol
LogP3.16
Rot. Bonds8

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

2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 98588287) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID98588287
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(Cc2ccc3nsnc3c2)C[C@H]1CCO
InChIInChI=1S/C22H28N4O2S/c1-2-28-22-6-4-3-5-18(22)15-26-11-10-25(16-19(26)9-12-27)14-17-7-8-20-21(13-17)24-29-23-20/h3-8,13,19,27H,2,9-12,14-16H2,1H3/t19-/m1/s1
InChIKeyZJNNUZSBMIYMJT-LJQANCHMSA-N
XLogP3.16
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586619
2-[1-[(2-ethoxyphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
CID 45194245
2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 51635866
2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 28810678
2-[(2S)-4-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29255314
2-[4-[(2-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228561
2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 95188636
4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 45225637
2-[(2R)-4-[(2,6-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98572077
2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 98573467
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45190546
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 51627130

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 98588287) is 2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol is CCOc1ccccc1CN1CCN(Cc2ccc3nsnc3c2)C[C@H]1CCO.
What is the InChIKey of 2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is ZJNNUZSBMIYMJT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-2-28-22-6-4-3-5-18(22)15-26-11-10-25(16-19(26)9-12-27)14-17-7-8-20-21(13-17)24-29-23-20/h3-8,13,19,27H,2,9-12,14-16H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 412.56 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 98588287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).