7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C20H22F3N5O2S — CID 24734073

IUPAC7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(CN1CCN(Cc3ccc(C(F)(F)F)nc3)CC1)N2
InChIInChI=1S/C20H22F3N5O2S/c1-14-2-4-16-17(10-14)31(29,30)26-19(25-16)13-28-8-6-27(7-9-28)12-15-3-5-18(24-11-15)20(21,22)23/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,26)
InChIKeyISICGMHJIMVKLH-UHFFFAOYSA-N
MW453.49 g/mol
LogP2.74
Rot. Bonds4

About 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 24734073) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID24734073
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(CN1CCN(Cc3ccc(C(F)(F)F)nc3)CC1)N2
InChIInChI=1S/C20H22F3N5O2S/c1-14-2-4-16-17(10-14)31(29,30)26-19(25-16)13-28-8-6-27(7-9-28)12-15-3-5-18(24-11-15)20(21,22)23/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,26)
InChIKeyISICGMHJIMVKLH-UHFFFAOYSA-N
XLogP2.74
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 24734073) is 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1ccc2c(c1)S(=O)(=O)N=C(CN1CCN(Cc3ccc(C(F)(F)F)nc3)CC1)N2.
What is the InChIKey of 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is ISICGMHJIMVKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-14-2-4-16-17(10-14)31(29,30)26-19(25-16)13-28-8-6-27(7-9-28)12-15-3-5-18(24-11-15)20(21,22)23/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,26).
What are the key properties of 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 453.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 24734073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).