3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride

C13H18ClN3OS — CID 120833648

IUPAC3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)sc2cc(CN3CCNCC3)ccc21
InChIInChI=1S/C13H17N3OS.ClH/c1-15-11-3-2-10(8-12(11)18-13(15)17)9-16-6-4-14-5-7-16;/h2-3,8,14H,4-7,9H2,1H3;1H
InChIKeyUFTWIAYRLSOTOT-UHFFFAOYSA-N
MW299.83 g/mol
LogP1.43
Rot. Bonds2

About 3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride

3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 120833648) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
PubChem CID120833648
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)sc2cc(CN3CCNCC3)ccc21
InChIInChI=1S/C13H17N3OS.ClH/c1-15-11-3-2-10(8-12(11)18-13(15)17)9-16-6-4-14-5-7-16;/h2-3,8,14H,4-7,9H2,1H3;1H
InChIKeyUFTWIAYRLSOTOT-UHFFFAOYSA-N
XLogP1.43
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one
CID 120842096
3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride
CID 120844616
6-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 120847134
6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
CID 120909365
6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
CID 166271204
6-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 120906147
3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one
CID 120839548
6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 67576333
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride
CID 24835441
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 10522029
methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate
CID 99799285

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride (CID 120833648) is 3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride is Cl.Cn1c(=O)sc2cc(CN3CCNCC3)ccc21.
What is the InChIKey of 3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is UFTWIAYRLSOTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS.ClH/c1-15-11-3-2-10(8-12(11)18-13(15)17)9-16-6-4-14-5-7-16;/h2-3,8,14H,4-7,9H2,1H3;1H.
What are the key properties of 3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride?
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 299.83 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 120833648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).