1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

C24H29N3OS2 — CID 16838876

IUPAC1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCc1ccc(C)c2sc(N3CCN(C(=O)Cc4ccc(SC(C)C)cc4)CC3)nc12
InChIInChI=1S/C24H29N3OS2/c1-16(2)29-20-9-7-19(8-10-20)15-21(28)26-11-13-27(14-12-26)24-25-22-17(3)5-6-18(4)23(22)30-24/h5-10,16H,11-15H2,1-4H3
InChIKeyAUXVWICFXSBWEA-UHFFFAOYSA-N
MW439.65 g/mol
LogP5.30
Rot. Bonds5

About 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 16838876) has the molecular formula C24H29N3OS2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID16838876
Molecular FormulaC24H29N3OS2
Molecular Weight439.65 g/mol
Exact Mass439.18
IUPAC Name1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCc1ccc(C)c2sc(N3CCN(C(=O)Cc4ccc(SC(C)C)cc4)CC3)nc12
InChIInChI=1S/C24H29N3OS2/c1-16(2)29-20-9-7-19(8-10-20)15-21(28)26-11-13-27(14-12-26)24-25-22-17(3)5-6-18(4)23(22)30-24/h5-10,16H,11-15H2,1-4H3
InChIKeyAUXVWICFXSBWEA-UHFFFAOYSA-N
XLogP5.30
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597390
1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 16838873
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126506
1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126497
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 41116653
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 41139683
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 41116654
2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 16938729
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139537
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110804623
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone
CID 41146429
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 16838876) is 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is Cc1ccc(C)c2sc(N3CCN(C(=O)Cc4ccc(SC(C)C)cc4)CC3)nc12.
What is the InChIKey of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is AUXVWICFXSBWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS2/c1-16(2)29-20-9-7-19(8-10-20)15-21(28)26-11-13-27(14-12-26)24-25-22-17(3)5-6-18(4)23(22)30-24/h5-10,16H,11-15H2,1-4H3.
What are the key properties of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 439.65 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 16838876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).