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

C13H17N3S — CID 55104966

IUPAC2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
SMILESCC1CNCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C13H17N3S/c1-10-8-14-6-7-16(10)9-13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3
InChIKeyFXQVLHHYZFMLKO-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.09
Rot. Bonds2

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

2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole (PubChem CID 55104966) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
PubChem CID55104966
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
SMILESCC1CNCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C13H17N3S/c1-10-8-14-6-7-16(10)9-13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3
InChIKeyFXQVLHHYZFMLKO-UHFFFAOYSA-N
XLogP2.09
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-2-[[(2S)-2-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
CID 120839089
2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 104632221
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzothiazole
CID 17481056
2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole
CID 66208368
2-[(2-methylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 62671549
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
(2R)-2-methyl-1-(pyridin-2-ylmethyl)piperazine
CID 67972243
6-fluoro-2-[(2-propylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 120843834
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 104632195
2-(3-piperazin-1-ylpropyl)-1,3-benzothiazole
CID 116999900

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole (CID 55104966) is 2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole is CC1CNCCN1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is FXQVLHHYZFMLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-8-14-6-7-16(10)9-13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3.
What are the key properties of 2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole has a molecular weight of 247.37 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 55104966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).