3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C17H20N6O3S — CID 24734050

IUPAC3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOc1ccnc(N2CCN(CC3=NS(=O)(=O)c4ccccc4N3)CC2)n1
InChIInChI=1S/C17H20N6O3S/c1-26-16-6-7-18-17(20-16)23-10-8-22(9-11-23)12-15-19-13-4-2-3-5-14(13)27(24,25)21-15/h2-7H,8-12H2,1H3,(H,19,21)
InChIKeyXIHJFJOTOJBHEJ-UHFFFAOYSA-N
MW388.45 g/mol
LogP0.82
Rot. Bonds4

About 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 24734050) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID24734050
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOc1ccnc(N2CCN(CC3=NS(=O)(=O)c4ccccc4N3)CC2)n1
InChIInChI=1S/C17H20N6O3S/c1-26-16-6-7-18-17(20-16)23-10-8-22(9-11-23)12-15-19-13-4-2-3-5-14(13)27(24,25)21-15/h2-7H,8-12H2,1H3,(H,19,21)
InChIKeyXIHJFJOTOJBHEJ-UHFFFAOYSA-N
XLogP0.82
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 24734050) is 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is COc1ccnc(N2CCN(CC3=NS(=O)(=O)c4ccccc4N3)CC2)n1.
What is the InChIKey of 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is XIHJFJOTOJBHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-26-16-6-7-18-17(20-16)23-10-8-22(9-11-23)12-15-19-13-4-2-3-5-14(13)27(24,25)21-15/h2-7H,8-12H2,1H3,(H,19,21).
What are the key properties of 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 388.45 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 24734050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).