1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole

C20H24F2N4S — CID 91550158

IUPAC1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole
SMILESCC1CN(CCN2SN(c3ccccc3F)c3c(F)cccc32)CC(C)N1
InChIInChI=1S/C20H24F2N4S/c1-14-12-24(13-15(2)23-14)10-11-25-19-9-5-7-17(22)20(19)26(27-25)18-8-4-3-6-16(18)21/h3-9,14-15,23H,10-13H2,1-2H3
InChIKeyONGMBPSNOBOEFX-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.17
Rot. Bonds4

About 1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole

1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole (PubChem CID 91550158) has the molecular formula C20H24F2N4S and a molecular weight of 390.50 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole
PubChem CID91550158
Molecular FormulaC20H24F2N4S
Molecular Weight390.50 g/mol
Exact Mass390.17
IUPAC Name1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole
SMILESCC1CN(CCN2SN(c3ccccc3F)c3c(F)cccc32)CC(C)N1
InChIInChI=1S/C20H24F2N4S/c1-14-12-24(13-15(2)23-14)10-11-25-19-9-5-7-17(22)20(19)26(27-25)18-8-4-3-6-16(18)21/h3-9,14-15,23H,10-13H2,1-2H3
InChIKeyONGMBPSNOBOEFX-UHFFFAOYSA-N
XLogP4.17
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.17
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-[(2,3-difluorophenyl)methyl]-3,5-dimethylpiperazine;hydrochloride
CID 119924222
1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole
CID 90904315
1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole
CID 90702635
3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 143693881
3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine
CID 90740631
9-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]carbazole
CID 16727953
(2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine
CID 141210030
9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;hydrate;dihydrochloride
CID 70083319
1-(2-fluoroethyl)-3,5-dimethylpiperazine
CID 80694947
(3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine
CID 69355796
(2,3-difluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872512
1-[1-(2-fluorophenyl)propan-2-yl]-3,5-dimethylpiperazine
CID 114832318

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole (CID 91550158) is 1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole is CC1CN(CCN2SN(c3ccccc3F)c3c(F)cccc32)CC(C)N1.
What is the InChIKey of 1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole?
The InChIKey is ONGMBPSNOBOEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4S/c1-14-12-24(13-15(2)23-14)10-11-25-19-9-5-7-17(22)20(19)26(27-25)18-8-4-3-6-16(18)21/h3-9,14-15,23H,10-13H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole?
1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole has a molecular weight of 390.50 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 91550158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).