3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

C19H19N3O4S — CID 1278597

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIInChI=1S/C19H19N3O4S/c23-27(24)18-4-2-1-3-15(18)19(20-27)22-9-7-21(8-10-22)12-14-5-6-16-17(11-14)26-13-25-16/h1-6,11H,7-10,12-13H2
InChIKeyZSHSJLVSDANWMI-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.68
Rot. Bonds2

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 1278597) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID1278597
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIInChI=1S/C19H19N3O4S/c23-27(24)18-4-2-1-3-15(18)19(20-27)22-9-7-21(8-10-22)12-14-5-6-16-17(11-14)26-13-25-16/h1-6,11H,7-10,12-13H2
InChIKeyZSHSJLVSDANWMI-UHFFFAOYSA-N
XLogP1.68
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide 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

1-(1,3-Benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 663034
1-Benzo[1,3]dioxol-5-ylmethyl-4-(toluene-4-sulfonyl)-piperazine
CID 1151378
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(3-methylphenyl)sulfonyl]piperazine
CID 1236404
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(2-methoxy-4,5-dimethylphenyl)sulfonyl]piperazine
CID 1306016
1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 1534649
N-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl}-N,4-dimethylbenzenesulfonamide
CID 2190311
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-methylphenyl)sulfonyl]piperazine
CID 2987815
1-(Benzo[d][1,3]dioxol-5-ylmethyl)-4-((3,4-dimethoxyphenyl)sulfonyl)piperazine
CID 1076402
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-fluorophenyl)sulfonyl]piperazine
CID 1150449
1-Benzo[1,3]dioxol-5-ylmethyl-4-(4-methoxy-benzenesulfonyl)-piperazine
CID 1151391
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]piperazine
CID 1263121
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine
CID 1263894

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 1278597) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is ZSHSJLVSDANWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-27(24)18-4-2-1-3-15(18)19(20-27)22-9-7-21(8-10-22)12-14-5-6-16-17(11-14)26-13-25-16/h1-6,11H,7-10,12-13H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 385.45 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 1278597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).