3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine

C13H15F3N4S — CID 149159402

IUPAC3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine
SMILESCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3SN2)CC1
InChIInChI=1S/C13H15F3N4S/c1-19-4-6-20(7-5-19)12-17-10-8-9(13(14,15)16)2-3-11(10)21-18-12/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyGCZAVDKWAGBMTN-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.55
Rot. Bonds

About 3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine

3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine (PubChem CID 149159402) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine
PubChem CID149159402
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC Name3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine
SMILESCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3SN2)CC1
InChIInChI=1S/C13H15F3N4S/c1-19-4-6-20(7-5-19)12-17-10-8-9(13(14,15)16)2-3-11(10)21-18-12/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyGCZAVDKWAGBMTN-UHFFFAOYSA-N
XLogP2.55
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
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CID 829355
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CID 143957300
4-(4-methylpiperazin-1-yl)-2,6-bis(trifluoromethyl)quinoline
CID 21029579
1-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 140574337
1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 169353320
1-[2-(furan-2-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 168525964
6-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112914072
4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 11267697
10-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)phenothiazine
CID 6431810
1-methylpiperazine;10-propyl-2-(trifluoromethyl)phenothiazine
CID 143153499
2-methyl-3-methylidene-6-(trifluoromethyl)indole
CID 162571881

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine (CID 149159402) is 3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine is CN1CCN(C2=Nc3cc(C(F)(F)F)ccc3SN2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine?
The InChIKey is GCZAVDKWAGBMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c1-19-4-6-20(7-5-19)12-17-10-8-9(13(14,15)16)2-3-11(10)21-18-12/h2-3,8H,4-7H2,1H3,(H,17,18).
What are the key properties of 3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine?
3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine has a molecular weight of 316.35 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine is sourced from PubChem (CID 149159402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).