2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

C22H26N2O3S — CID 7661771

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CSc3ccc4c(c3)OCCO4)CC2)c1C
InChIInChI=1S/C22H26N2O3S/c1-16-4-3-5-19(17(16)2)23-8-10-24(11-9-23)22(25)15-28-18-6-7-20-21(14-18)27-13-12-26-20/h3-7,14H,8-13,15H2,1-2H3
InChIKeyATDRKPSWVDHVLM-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.52
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 7661771) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
PubChem CID7661771
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CSc3ccc4c(c3)OCCO4)CC2)c1C
InChIInChI=1S/C22H26N2O3S/c1-16-4-3-5-19(17(16)2)23-8-10-24(11-9-23)22(25)15-28-18-6-7-20-21(14-18)27-13-12-26-20/h3-7,14H,8-13,15H2,1-2H3
InChIKeyATDRKPSWVDHVLM-UHFFFAOYSA-N
XLogP3.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 7661771) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)CSc3ccc4c(c3)OCCO4)CC2)c1C.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The InChIKey is ATDRKPSWVDHVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-16-4-3-5-19(17(16)2)23-8-10-24(11-9-23)22(25)15-28-18-6-7-20-21(14-18)27-13-12-26-20/h3-7,14H,8-13,15H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 398.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 7661771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).