2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C21H21N3O3S2 — CID 41108762

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCSc1ccc2nc(N3CCN(C(=O)Cc4ccc5c(c4)OCO5)CC3)sc2c1
InChIInChI=1S/C21H21N3O3S2/c1-28-15-3-4-16-19(12-15)29-21(22-16)24-8-6-23(7-9-24)20(25)11-14-2-5-17-18(10-14)27-13-26-17/h2-5,10,12H,6-9,11,13H2,1H3
InChIKeyCJEAVKARZDZSFV-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.64
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 41108762) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID41108762
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCSc1ccc2nc(N3CCN(C(=O)Cc4ccc5c(c4)OCO5)CC3)sc2c1
InChIInChI=1S/C21H21N3O3S2/c1-28-15-3-4-16-19(12-15)29-21(22-16)24-8-6-23(7-9-24)20(25)11-14-2-5-17-18(10-14)27-13-26-17/h2-5,10,12H,6-9,11,13H2,1H3
InChIKeyCJEAVKARZDZSFV-UHFFFAOYSA-N
XLogP3.64
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 41108762) is 2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is CSc1ccc2nc(N3CCN(C(=O)Cc4ccc5c(c4)OCO5)CC3)sc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is CJEAVKARZDZSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-28-15-3-4-16-19(12-15)29-21(22-16)24-8-6-23(7-9-24)20(25)11-14-2-5-17-18(10-14)27-13-26-17/h2-5,10,12H,6-9,11,13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 427.55 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 41108762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).