8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C17H18FN5O2S — CID 167794931

IUPAC8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CN2CCNCC2c2ccncc2)Nc2cccc(F)c21
InChIInChI=1S/C17H18FN5O2S/c18-13-2-1-3-14-17(13)26(24,25)22-16(21-14)11-23-9-8-20-10-15(23)12-4-6-19-7-5-12/h1-7,15,20H,8-11H2,(H,21,22)
InChIKeyBUUDOTKULBLUMD-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.38
Rot. Bonds3

About 8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 167794931) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID167794931
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CN2CCNCC2c2ccncc2)Nc2cccc(F)c21
InChIInChI=1S/C17H18FN5O2S/c18-13-2-1-3-14-17(13)26(24,25)22-16(21-14)11-23-9-8-20-10-15(23)12-4-6-19-7-5-12/h1-7,15,20H,8-11H2,(H,21,22)
InChIKeyBUUDOTKULBLUMD-UHFFFAOYSA-N
XLogP1.38
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

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Related Compounds

3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 120757833
3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 120770668
1-[(3-fluorophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910880
1-[(2,3-dichlorophenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910755
1-[(3-chloro-2-fluorophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120909906
1-(1H-pyrazol-5-ylmethyl)-2-pyridin-4-ylpiperazine
CID 120910371
3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]phenol;hydrochloride
CID 120910881
1-[(3,5-dimethylphenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910126
1-[(2-bromophenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910651
3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]benzamide;hydrochloride
CID 120910733
2-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)piperazine;hydrochloride
CID 120768605
4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]benzamide
CID 120910369

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 167794931) is 8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(CN2CCNCC2c2ccncc2)Nc2cccc(F)c21.
What is the InChIKey of 8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is BUUDOTKULBLUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c18-13-2-1-3-14-17(13)26(24,25)22-16(21-14)11-23-9-8-20-10-15(23)12-4-6-19-7-5-12/h1-7,15,20H,8-11H2,(H,21,22).
What are the key properties of 8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 375.43 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 167794931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).