3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

C17H19N5O3S — CID 11090058

IUPAC3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESCOCc1nccc(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)n1
InChIInChI=1S/C17H19N5O3S/c1-25-12-15-18-7-6-16(19-15)21-8-10-22(11-9-21)17-13-4-2-3-5-14(13)26(23,24)20-17/h2-7H,8-12H2,1H3
InChIKeyURSIJHVCWAIEBS-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.89
Rot. Bonds3

About 3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 11090058) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID11090058
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESCOCc1nccc(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)n1
InChIInChI=1S/C17H19N5O3S/c1-25-12-15-18-7-6-16(19-15)21-8-10-22(11-9-21)17-13-4-2-3-5-14(13)26(23,24)20-17/h2-7H,8-12H2,1H3
InChIKeyURSIJHVCWAIEBS-UHFFFAOYSA-N
XLogP0.89
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide with MolForge

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Related Compounds

2-(methoxymethyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine
CID 10869888
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpiperidin-4-ol
CID 80701942
3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 38275078
3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154829187
3-(4-ethoxypiperidin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 133270595
3-(4-imidazo[1,2-a]pyrazin-8-ylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 165433676
3-benzyl-1-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]sulfonylimidazolidine-2,4-dione
CID 24895089
(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one
CID 94029903
3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154828902
4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(methoxymethyl)pyrimidine
CID 136568988
4-[2-(methoxymethyl)pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
CID 138023007
3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 163352482

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 11090058) is 3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is COCc1nccc(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)n1.
What is the InChIKey of 3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is URSIJHVCWAIEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-25-12-15-18-7-6-16(19-15)21-8-10-22(11-9-21)17-13-4-2-3-5-14(13)26(23,24)20-17/h2-7H,8-12H2,1H3.
What are the key properties of 3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 373.44 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 11090058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).