3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride

C18H25ClN4O2S — CID 120844616

IUPAC3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)sc2cc(CN3CCCC(N4CCNCC4=O)C3)ccc21
InChIInChI=1S/C18H24N4O2S.ClH/c1-20-15-5-4-13(9-16(15)25-18(20)24)11-21-7-2-3-14(12-21)22-8-6-19-10-17(22)23;/h4-5,9,14,19H,2-3,6-8,10-12H2,1H3;1H
InChIKeyFUISPVJNOKZSQB-UHFFFAOYSA-N
MW396.94 g/mol
LogP1.42
Rot. Bonds3

About 3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride

3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 120844616) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride
PubChem CID120844616
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)sc2cc(CN3CCCC(N4CCNCC4=O)C3)ccc21
InChIInChI=1S/C18H24N4O2S.ClH/c1-20-15-5-4-13(9-16(15)25-18(20)24)11-21-7-2-3-14(12-21)22-8-6-19-10-17(22)23;/h4-5,9,14,19H,2-3,6-8,10-12H2,1H3;1H
InChIKeyFUISPVJNOKZSQB-UHFFFAOYSA-N
XLogP1.42
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride 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

1-[1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844631
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648
1-[1-[(2-methylquinolin-6-yl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844613
1-[1-[[4-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-yl]piperazin-2-one
CID 120844579
6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one
CID 120842096
1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844575
1-[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844531
1-[1-[(1-phenylimidazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one;hydrochloride
CID 120844556
6-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 120847134
1-[1-[2-(2,6-dimethylphenoxy)ethyl]piperidin-3-yl]piperazin-2-one
CID 120983046
1-[1-[(1-methylcyclobutyl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844641
6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
CID 120909365

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride (CID 120844616) is 3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride is Cl.Cn1c(=O)sc2cc(CN3CCCC(N4CCNCC4=O)C3)ccc21.
What is the InChIKey of 3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is FUISPVJNOKZSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.ClH/c1-20-15-5-4-13(9-16(15)25-18(20)24)11-21-7-2-3-14(12-21)22-8-6-19-10-17(22)23;/h4-5,9,14,19H,2-3,6-8,10-12H2,1H3;1H.
What are the key properties of 3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride?
3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 120844616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).