2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

C21H28N4O2S2 — CID 86890942

IUPAC2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N1CCN(C(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H28N4O2S2/c1-16(20(27)25-9-5-2-6-10-25)23-11-13-24(14-12-23)19(26)15-28-21-22-17-7-3-4-8-18(17)29-21/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyCOUGISPJOMGGMI-UHFFFAOYSA-N
MW432.62 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 86890942) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID86890942
Molecular FormulaC21H28N4O2S2
Molecular Weight432.62 g/mol
Exact Mass432.17
IUPAC Name2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N1CCN(C(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H28N4O2S2/c1-16(20(27)25-9-5-2-6-10-25)23-11-13-24(14-12-23)19(26)15-28-21-22-17-7-3-4-8-18(17)29-21/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyCOUGISPJOMGGMI-UHFFFAOYSA-N
XLogP2.93
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one with MolForge

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Related Compounds

2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416572
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
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
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 90603326
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7696703
1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 23770086
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78823408
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9371504
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (CID 86890942) is 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is CC(C(=O)N1CCCCC1)N1CCN(C(=O)CSc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is COUGISPJOMGGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-16(20(27)25-9-5-2-6-10-25)23-11-13-24(14-12-23)19(26)15-28-21-22-17-7-3-4-8-18(17)29-21/h3-4,7-8,16H,2,5-6,9-15H2,1H3.
What are the key properties of 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 432.62 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 86890942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).