3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

C16H15BrN4O2S — CID 38275078

IUPAC3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCN(c3ccc(Br)cn3)CC2)c2ccccc21
InChIInChI=1S/C16H15BrN4O2S/c17-12-5-6-15(18-11-12)20-7-9-21(10-8-20)16-13-3-1-2-4-14(13)24(22,23)19-16/h1-6,11H,7-10H2
InChIKeyWRSOMTOWYSEUBE-UHFFFAOYSA-N
MW407.29 g/mol
LogP2.12
Rot. Bonds1

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

3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 38275078) has the molecular formula C16H15BrN4O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is 3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID38275078
Molecular FormulaC16H15BrN4O2S
Molecular Weight407.29 g/mol
Exact Mass406.01
IUPAC Name3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCN(c3ccc(Br)cn3)CC2)c2ccccc21
InChIInChI=1S/C16H15BrN4O2S/c17-12-5-6-15(18-11-12)20-7-9-21(10-8-20)16-13-3-1-2-4-14(13)24(22,23)19-16/h1-6,11H,7-10H2
InChIKeyWRSOMTOWYSEUBE-UHFFFAOYSA-N
XLogP2.12
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(5-bromo-2-pyridinyl)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

3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154828902
3-(4-imidazo[1,2-a]pyrazin-8-ylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 165433676
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpiperidin-4-ol
CID 80701942
3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 11090058
[(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate
CID 94848253
1-(5-bromo-2-pyridinyl)azocane
CID 55137358
3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 163352482
1-(5-bromo-2-pyridinyl)-4-methyl-1,4-diazepane
CID 59292213
1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 5181209
5-bromo-2-piperidin-1-ylpyridine;hydrochloride
CID 53217409
(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one
CID 94029903
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide
CID 133352002

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 38275078) is 3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCN(c3ccc(Br)cn3)CC2)c2ccccc21.
What is the InChIKey of 3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is WRSOMTOWYSEUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2S/c17-12-5-6-15(18-11-12)20-7-9-21(10-8-20)16-13-3-1-2-4-14(13)24(22,23)19-16/h1-6,11H,7-10H2.
What are the key properties of 3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 407.29 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 38275078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).