1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone

C23H22N4O2S2 — CID 55810532

IUPAC1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H22N4O2S2/c28-21(13-16-14-24-18-6-2-1-5-17(16)18)26-9-11-27(12-10-26)22(29)15-30-23-25-19-7-3-4-8-20(19)31-23/h1-8,14,24H,9-13,15H2
InChIKeyMOOFFSWYKWQCEE-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.78
Rot. Bonds5

About 1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone

1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 55810532) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID55810532
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H22N4O2S2/c28-21(13-16-14-24-18-6-2-1-5-17(16)18)26-9-11-27(12-10-26)22(29)15-30-23-25-19-7-3-4-8-20(19)31-23/h1-8,14,24H,9-13,15H2
InChIKeyMOOFFSWYKWQCEE-UHFFFAOYSA-N
XLogP3.78
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-(1H-indol-3-yl)-1-[4-(2-naphthalen-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 55810157
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416572
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 121060359
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone
CID 55809842
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(1R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 138391544
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
2-(1H-indol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 122142015
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890942

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 55810532) is 1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone is O=C(CSc1nc2ccccc2s1)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is MOOFFSWYKWQCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c28-21(13-16-14-24-18-6-2-1-5-17(16)18)26-9-11-27(12-10-26)22(29)15-30-23-25-19-7-3-4-8-20(19)31-23/h1-8,14,24H,9-13,15H2.
What are the key properties of 1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 450.59 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 55810532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).