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

C17H21N3OS — CID 108756307

IUPAC(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C17H21N3OS/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/h3,5-7,12H,4,8-11H2,1-2H3/b5-3+
InChIKeyLFDIYCRIEOFQNT-HWKANZROSA-N
MW315.44 g/mol
LogP3.08
Rot. Bonds3

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

(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one (PubChem CID 108756307) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one
PubChem CID108756307
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C17H21N3OS/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/h3,5-7,12H,4,8-11H2,1-2H3/b5-3+
InChIKeyLFDIYCRIEOFQNT-HWKANZROSA-N
XLogP3.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935
(2-chlorophenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538906
(3,4-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538926
(2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538954
(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115059
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108756308
N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
CID 108781518
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941609
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 121083127
1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one
CID 108811548
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 121083130
6-ethyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 108781505

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one (CID 108756307) is (E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1.
What is the InChIKey of (E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one?
The InChIKey is LFDIYCRIEOFQNT-HWKANZROSA-N. The full InChI is InChI=1S/C17H21N3OS/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/h3,5-7,12H,4,8-11H2,1-2H3/b5-3+.
What are the key properties of (E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one?
(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 315.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 108756307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).