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

C20H22F3N5O2S — CID 24734067

IUPAC3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CN2CCCN(Cc3ccc(C(F)(F)F)nc3)CC2)Nc2ccccc21
InChIInChI=1S/C20H22F3N5O2S/c21-20(22,23)18-7-6-15(12-24-18)13-27-8-3-9-28(11-10-27)14-19-25-16-4-1-2-5-17(16)31(29,30)26-19/h1-2,4-7,12H,3,8-11,13-14H2,(H,25,26)
InChIKeyXQLBYZGDDOGYFX-UHFFFAOYSA-N
MW453.49 g/mol
LogP2.82
Rot. Bonds4

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

3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 24734067) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID24734067
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CN2CCCN(Cc3ccc(C(F)(F)F)nc3)CC2)Nc2ccccc21
InChIInChI=1S/C20H22F3N5O2S/c21-20(22,23)18-7-6-15(12-24-18)13-27-8-3-9-28(11-10-27)14-19-25-16-4-1-2-5-17(16)31(29,30)26-19/h1-2,4-7,12H,3,8-11,13-14H2,(H,25,26)
InChIKeyXQLBYZGDDOGYFX-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 24734067) is 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(CN2CCCN(Cc3ccc(C(F)(F)F)nc3)CC2)Nc2ccccc21.
What is the InChIKey of 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is XQLBYZGDDOGYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c21-20(22,23)18-7-6-15(12-24-18)13-27-8-3-9-28(11-10-27)14-19-25-16-4-1-2-5-17(16)31(29,30)26-19/h1-2,4-7,12H,3,8-11,13-14H2,(H,25,26).
What are the key properties of 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 453.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 24734067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).