1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone

C23H27N3OS2 — CID 41363046

IUPAC1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCSc1cccc2sc(N3CCN(C(=O)Cc4ccc(C(C)C)cc4)CC3)nc12
InChIInChI=1S/C23H27N3OS2/c1-16(2)18-9-7-17(8-10-18)15-21(27)25-11-13-26(14-12-25)23-24-22-19(28-3)5-4-6-20(22)29-23/h4-10,16H,11-15H2,1-3H3
InChIKeyJGJQYZHYBZYRMI-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.03
Rot. Bonds5

About 1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone

1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone (PubChem CID 41363046) has the molecular formula C23H27N3OS2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
PubChem CID41363046
Molecular FormulaC23H27N3OS2
Molecular Weight425.62 g/mol
Exact Mass425.16
IUPAC Name1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCSc1cccc2sc(N3CCN(C(=O)Cc4ccc(C(C)C)cc4)CC3)nc12
InChIInChI=1S/C23H27N3OS2/c1-16(2)18-9-7-17(8-10-18)15-21(27)25-11-13-26(14-12-25)23-24-22-19(28-3)5-4-6-20(22)29-23/h4-10,16H,11-15H2,1-3H3
InChIKeyJGJQYZHYBZYRMI-UHFFFAOYSA-N
XLogP5.03
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811
1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126497
2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25319613
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719218
2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 16938729
1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838085
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126506
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597396
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone (CID 41363046) is 1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone is CSc1cccc2sc(N3CCN(C(=O)Cc4ccc(C(C)C)cc4)CC3)nc12.
What is the InChIKey of 1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The InChIKey is JGJQYZHYBZYRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS2/c1-16(2)18-9-7-17(8-10-18)15-21(27)25-11-13-26(14-12-25)23-24-22-19(28-3)5-4-6-20(22)29-23/h4-10,16H,11-15H2,1-3H3.
What are the key properties of 1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone has a molecular weight of 425.62 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 41363046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).