2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole

C21H21N5S — CID 118911152

IUPAC2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCC(c1ccc2nccnc2c1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21N5S/c1-15(16-6-7-17-19(14-16)23-9-8-22-17)25-10-12-26(13-11-25)21-24-18-4-2-3-5-20(18)27-21/h2-9,14-15H,10-13H2,1H3
InChIKeyBKHXOCYOQBAJLQ-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.12
Rot. Bonds3

About 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole

2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 118911152) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID118911152
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCC(c1ccc2nccnc2c1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21N5S/c1-15(16-6-7-17-19(14-16)23-9-8-22-17)25-10-12-26(13-11-25)21-24-18-4-2-3-5-20(18)27-21/h2-9,14-15H,10-13H2,1H3
InChIKeyBKHXOCYOQBAJLQ-UHFFFAOYSA-N
XLogP4.12
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole 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-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole (CID 118911152) is 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole is CC(c1ccc2nccnc2c1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is BKHXOCYOQBAJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-15(16-6-7-17-19(14-16)23-9-8-22-17)25-10-12-26(13-11-25)21-24-18-4-2-3-5-20(18)27-21/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole?
2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 375.50 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 118911152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).