6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol

C21H23N3O3S — CID 46628690

IUPAC6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
SMILESCC(c1nc2ccccc2s1)N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C21H23N3O3S/c1-14(21-22-16-4-2-3-5-20(16)28-21)24-8-6-23(7-9-24)12-15-10-18-19(11-17(15)25)27-13-26-18/h2-5,10-11,14,25H,6-9,12-13H2,1H3
InChIKeyFRTRZYUQMVNPOA-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.61
Rot. Bonds4

About 6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol

6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (PubChem CID 46628690) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
PubChem CID46628690
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
SMILESCC(c1nc2ccccc2s1)N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C21H23N3O3S/c1-14(21-22-16-4-2-3-5-20(16)28-21)24-8-6-23(7-9-24)12-15-10-18-19(11-17(15)25)27-13-26-18/h2-5,10-11,14,25H,6-9,12-13H2,1H3
InChIKeyFRTRZYUQMVNPOA-UHFFFAOYSA-N
XLogP3.61
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol 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

4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one
CID 167821157
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
2-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-N-pentan-3-ylacetamide
CID 30621769
2-[1-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 173279216
2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
CID 46697348
6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 115282428
2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
CID 46628729
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95590599
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069
2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 43031251
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
CID 46699044
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylpiperidin-4-amine
CID 79879106

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (CID 46628690) is 6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is CC(c1nc2ccccc2s1)N1CCN(Cc2cc3c(cc2O)OCO3)CC1.
What is the InChIKey of 6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is FRTRZYUQMVNPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14(21-22-16-4-2-3-5-20(16)28-21)24-8-6-23(7-9-24)12-15-10-18-19(11-17(15)25)27-13-26-18/h2-5,10-11,14,25H,6-9,12-13H2,1H3.
What are the key properties of 6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 397.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 46628690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).