1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole

C19H21FN4S — CID 90904315

IUPAC1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole
SMILESFc1ccccc1N1SN(CCN2CC3CC2CN3)c2ccccc21
InChIInChI=1S/C19H21FN4S/c20-16-5-1-2-6-17(16)24-19-8-4-3-7-18(19)23(25-24)10-9-22-13-14-11-15(22)12-21-14/h1-8,14-15,21H,9-13H2
InChIKeyGHGMCDJPJVTOEY-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.39
Rot. Bonds4

About 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole

1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole (PubChem CID 90904315) has the molecular formula C19H21FN4S and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole
PubChem CID90904315
Molecular FormulaC19H21FN4S
Molecular Weight356.47 g/mol
Exact Mass356.15
IUPAC Name1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole
SMILESFc1ccccc1N1SN(CCN2CC3CC2CN3)c2ccccc21
InChIInChI=1S/C19H21FN4S/c20-16-5-1-2-6-17(16)24-19-8-4-3-7-18(19)23(25-24)10-9-22-13-14-11-15(22)12-21-14/h1-8,14-15,21H,9-13H2
InChIKeyGHGMCDJPJVTOEY-UHFFFAOYSA-N
XLogP3.39
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine
CID 141210030
2-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 130543722
3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propan-1-amine
CID 84763670
1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole
CID 91550158
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 141204982
(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 91873396
2-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 126980121
2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde
CID 84784776
1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole
CID 90702635
(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 98080628
2-(naphthalen-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 2760916
3-(2-fluorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 84779141

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole (CID 90904315) is 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole is Fc1ccccc1N1SN(CCN2CC3CC2CN3)c2ccccc21.
What is the InChIKey of 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole?
The InChIKey is GHGMCDJPJVTOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4S/c20-16-5-1-2-6-17(16)24-19-8-4-3-7-18(19)23(25-24)10-9-22-13-14-11-15(22)12-21-14/h1-8,14-15,21H,9-13H2.
What are the key properties of 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole?
1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole has a molecular weight of 356.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 90904315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).