2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole

C22H24N4S2 — CID 16941475

IUPAC2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole
SMILESCCc1cccc2sc(N3CCN(c4nc5c(C)c(C)ccc5s4)CC3)nc12
InChIInChI=1S/C22H24N4S2/c1-4-16-6-5-7-17-20(16)24-22(27-17)26-12-10-25(11-13-26)21-23-19-15(3)14(2)8-9-18(19)28-21/h5-9H,4,10-13H2,1-3H3
InChIKeyFMGSLHVGEYCTBU-UHFFFAOYSA-N
MW408.60 g/mol
LogP5.41
Rot. Bonds3

About 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole

2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole (PubChem CID 16941475) has the molecular formula C22H24N4S2 and a molecular weight of 408.60 g/mol. Its IUPAC name is 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole
PubChem CID16941475
Molecular FormulaC22H24N4S2
Molecular Weight408.60 g/mol
Exact Mass408.14
IUPAC Name2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole
SMILESCCc1cccc2sc(N3CCN(c4nc5c(C)c(C)ccc5s4)CC3)nc12
InChIInChI=1S/C22H24N4S2/c1-4-16-6-5-7-17-20(16)24-22(27-17)26-12-10-25(11-13-26)21-23-19-15(3)14(2)8-9-18(19)28-21/h5-9H,4,10-13H2,1-3H3
InChIKeyFMGSLHVGEYCTBU-UHFFFAOYSA-N
XLogP5.41
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole with MolForge

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Related Compounds

4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081618
2-(4-benzylpiperazin-1-yl)-4-ethyl-1,3-benzothiazole
CID 90601926
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941476
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole
CID 121081620
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7539304
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]propanamide
CID 7577610
(1,5-dimethylpyrazol-3-yl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16952260
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone
CID 41146429
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539301
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
CID 41028543
4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 163348320

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole (CID 16941475) is 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole is CCc1cccc2sc(N3CCN(c4nc5c(C)c(C)ccc5s4)CC3)nc12.
What is the InChIKey of 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole?
The InChIKey is FMGSLHVGEYCTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S2/c1-4-16-6-5-7-17-20(16)24-22(27-17)26-12-10-25(11-13-26)21-23-19-15(3)14(2)8-9-18(19)28-21/h5-9H,4,10-13H2,1-3H3.
What are the key properties of 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole?
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole has a molecular weight of 408.60 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 16941475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).