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

C22H26N4O2S — CID 108811548

IUPAC1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one
SMILESCCc1ccc2nc(N3CCN(C(=O)Cn4c(C)cc(=O)cc4C)CC3)sc2c1
InChIInChI=1S/C22H26N4O2S/c1-4-17-5-6-19-20(13-17)29-22(23-19)25-9-7-24(8-10-25)21(28)14-26-15(2)11-18(27)12-16(26)3/h5-6,11-13H,4,7-10,14H2,1-3H3
InChIKeyUOKNEXLKVQNOFY-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.99
Rot. Bonds4

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

1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one (PubChem CID 108811548) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one
PubChem CID108811548
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one
SMILESCCc1ccc2nc(N3CCN(C(=O)Cn4c(C)cc(=O)cc4C)CC3)sc2c1
InChIInChI=1S/C22H26N4O2S/c1-4-17-5-6-19-20(13-17)29-22(23-19)25-9-7-24(8-10-25)21(28)14-26-15(2)11-18(27)12-16(26)3/h5-6,11-13H,4,7-10,14H2,1-3H3
InChIKeyUOKNEXLKVQNOFY-UHFFFAOYSA-N
XLogP2.99
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one with MolForge

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Related Compounds

1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 108732959
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935
(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one
CID 108756307
(2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538954
(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
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 7538941
2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115100
(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
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320853
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
CID 41273628

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one?
The IUPAC name of 1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one (CID 108811548) is 1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one.
What is the SMILES notation for 1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one?
The canonical SMILES for 1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one is CCc1ccc2nc(N3CCN(C(=O)Cn4c(C)cc(=O)cc4C)CC3)sc2c1.
What is the InChIKey of 1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one?
The InChIKey is UOKNEXLKVQNOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-17-5-6-19-20(13-17)29-22(23-19)25-9-7-24(8-10-25)21(28)14-26-15(2)11-18(27)12-16(26)3/h5-6,11-13H,4,7-10,14H2,1-3H3.
What are the key properties of 1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one?
1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one has a molecular weight of 410.54 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 108811548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).