1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

C17H23N3OS — CID 7538944

IUPAC1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C17H23N3OS/c1-3-5-16(21)19-8-10-20(11-9-19)17-18-14-7-6-13(4-2)12-15(14)22-17/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyGRJOCIDTRFMOHM-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.31
Rot. Bonds4

About 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 7538944) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID7538944
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C17H23N3OS/c1-3-5-16(21)19-8-10-20(11-9-19)17-18-14-7-6-13(4-2)12-15(14)22-17/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyGRJOCIDTRFMOHM-UHFFFAOYSA-N
XLogP3.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Benzylpiperazin-1-yl)-1,3-benzothiazole
CID 1484933
N-(4-methylbenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 16032589
N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
N-(1,3-benzothiazol-2-yl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 7709138
(2-Amino-benzothiazol-6-yl)-piperidin-1-yl-methanone
CID 769187
N,N'-dimethyl-N,N'-bis(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 44441078
1-[2-(Dimethylamino)ethyl]-3-[6-(2-ethylphenyl)-1,3-benzothiazol-2-yl]urea
CID 71654679
1-[6-(2-Ethylphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71654755
1-Ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
3-(6-Methyl-1,3-benzothiazol-2-yl)-2-thioxoimidazolidin-4-one
CID 896091
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 2746594
2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 3491790

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (CID 7538944) is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is GRJOCIDTRFMOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-5-16(21)19-8-10-20(11-9-19)17-18-14-7-6-13(4-2)12-15(14)22-17/h6-7,12H,3-5,8-11H2,1-2H3.
What are the key properties of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 317.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 7538944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).