1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone

C14H17N3OS — CID 141421140

IUPAC1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
SMILESCC(=O)c1ccc2nc(N3CCN(C)CC3)sc2c1
InChIInChI=1S/C14H17N3OS/c1-10(18)11-3-4-12-13(9-11)19-14(15-12)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3
InChIKeyJSXXRMWFCNHALL-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.25
Rot. Bonds2

About 1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone

1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone (PubChem CID 141421140) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
PubChem CID141421140
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
SMILESCC(=O)c1ccc2nc(N3CCN(C)CC3)sc2c1
InChIInChI=1S/C14H17N3OS/c1-10(18)11-3-4-12-13(9-11)19-14(15-12)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3
InChIKeyJSXXRMWFCNHALL-UHFFFAOYSA-N
XLogP2.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-piperazin-1-yl-1,3-benzothiazol-6-yl)ethanone
CID 153084897
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
CID 11673296
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 174201478
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
[2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate
CID 8611185
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 68654949
2-piperidin-1-yl-N-propan-2-yl-1,3-benzothiazole-6-carboxamide
CID 20889589
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane
CID 157360583

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone (CID 141421140) is 1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone is CC(=O)c1ccc2nc(N3CCN(C)CC3)sc2c1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone?
The InChIKey is JSXXRMWFCNHALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10(18)11-3-4-12-13(9-11)19-14(15-12)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone?
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone has a molecular weight of 275.38 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone is sourced from PubChem (CID 141421140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).