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

C21H26N4O2S — CID 45221818

IUPAC2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cccc(CN2CCN(Cc3ccc4nsnc4c3)CC2CCO)c1
InChIInChI=1S/C21H26N4O2S/c1-27-19-4-2-3-16(11-19)14-25-9-8-24(15-18(25)7-10-26)13-17-5-6-20-21(12-17)23-28-22-20/h2-6,11-12,18,26H,7-10,13-15H2,1H3
InChIKeyHQIHRGCOJNMVAW-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.77
Rot. Bonds7

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

2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45221818) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45221818
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cccc(CN2CCN(Cc3ccc4nsnc4c3)CC2CCO)c1
InChIInChI=1S/C21H26N4O2S/c1-27-19-4-2-3-16(11-19)14-25-9-8-24(15-18(25)7-10-26)13-17-5-6-20-21(12-17)23-28-22-20/h2-6,11-12,18,26H,7-10,13-15H2,1H3
InChIKeyHQIHRGCOJNMVAW-UHFFFAOYSA-N
XLogP2.77
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 45221818) is 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol is COc1cccc(CN2CCN(Cc3ccc4nsnc4c3)CC2CCO)c1.
What is the InChIKey of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is HQIHRGCOJNMVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-27-19-4-2-3-16(11-19)14-25-9-8-24(15-18(25)7-10-26)13-17-5-6-20-21(12-17)23-28-22-20/h2-6,11-12,18,26H,7-10,13-15H2,1H3.
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 398.53 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45221818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).