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

C13H17N3S — CID 65449041

IUPAC2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
SMILESCC1CN(Cc2nc3ccccc3s2)CCN1
InChIInChI=1S/C13H17N3S/c1-10-8-16(7-6-14-10)9-13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3
InChIKeyFURXYPPHLNKPRM-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.09
Rot. Bonds2

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

2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole (PubChem CID 65449041) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
PubChem CID65449041
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
SMILESCC1CN(Cc2nc3ccccc3s2)CCN1
InChIInChI=1S/C13H17N3S/c1-10-8-16(7-6-14-10)9-13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3
InChIKeyFURXYPPHLNKPRM-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-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 120840187
6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
CID 120845803
4-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperazine-2-carboxamide
CID 24733073
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 114682379
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
2-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline
CID 113345872
2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 55104966
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole
CID 120845855
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 65449608
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
1-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]imidazolidin-2-one
CID 95585798

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole (CID 65449041) is 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole is CC1CN(Cc2nc3ccccc3s2)CCN1.
What is the InChIKey of 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is FURXYPPHLNKPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-8-16(7-6-14-10)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-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole?
2-[(3-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-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 65449041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).