2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

C16H21N3OS — CID 7539254

IUPAC2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1cccc2sc(N3CCN(C(=O)C(C)C)CC3)nc12
InChIInChI=1S/C16H21N3OS/c1-11(2)15(20)18-7-9-19(10-8-18)16-17-14-12(3)5-4-6-13(14)21-16/h4-6,11H,7-10H2,1-3H3
InChIKeyKLQPOKIXOULKHM-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.91
Rot. Bonds2

About 2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 7539254) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID7539254
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1cccc2sc(N3CCN(C(=O)C(C)C)CC3)nc12
InChIInChI=1S/C16H21N3OS/c1-11(2)15(20)18-7-9-19(10-8-18)16-17-14-12(3)5-4-6-13(14)21-16/h4-6,11H,7-10H2,1-3H3
InChIKeyKLQPOKIXOULKHM-UHFFFAOYSA-N
XLogP2.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one 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-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7539819
(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115816
1,3-benzothiazol-2-yl-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539237
1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126497
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194
(2-chloro-6-fluorophenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982384
2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 16938729
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41115812
(E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 7539247
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539271

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (CID 7539254) is 2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is Cc1cccc2sc(N3CCN(C(=O)C(C)C)CC3)nc12.
What is the InChIKey of 2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is KLQPOKIXOULKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(2)15(20)18-7-9-19(10-8-18)16-17-14-12(3)5-4-6-13(14)21-16/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 303.43 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 7539254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).