6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole

C13H16FN3S — CID 120840187

IUPAC6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
SMILESCC1CN(Cc2nc3ccc(F)cc3s2)CCN1
InChIInChI=1S/C13H16FN3S/c1-9-7-17(5-4-15-9)8-13-16-11-3-2-10(14)6-12(11)18-13/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyWTNLANAPXYTSPM-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.23
Rot. Bonds2

About 6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole

6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole (PubChem CID 120840187) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
PubChem CID120840187
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
SMILESCC1CN(Cc2nc3ccc(F)cc3s2)CCN1
InChIInChI=1S/C13H16FN3S/c1-9-7-17(5-4-15-9)8-13-16-11-3-2-10(14)6-12(11)18-13/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyWTNLANAPXYTSPM-UHFFFAOYSA-N
XLogP2.23
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
CID 120845803
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole
CID 120845855
6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 142672434
6-fluoro-2-[[(2S)-2-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
CID 120839089
1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844575
1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120847090
N-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 120843128
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576
6-fluoro-2-[(2-propylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 120843834
4-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperazine-2-carboxamide
CID 24733073
2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine
CID 174442439

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole (CID 120840187) is 6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole is CC1CN(Cc2nc3ccc(F)cc3s2)CCN1.
What is the InChIKey of 6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is WTNLANAPXYTSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-9-7-17(5-4-15-9)8-13-16-11-3-2-10(14)6-12(11)18-13/h2-3,6,9,15H,4-5,7-8H2,1H3.
What are the key properties of 6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole has a molecular weight of 265.36 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 120840187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).