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

C22H26N2O4S — CID 4806920

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccccc1N1CCN(C(=O)CSc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H26N2O4S/c1-2-26-19-6-4-3-5-18(19)23-9-11-24(12-10-23)22(25)16-29-17-7-8-20-21(15-17)28-14-13-27-20/h3-8,15H,2,9-14,16H2,1H3
InChIKeyVTTICPJUCRNSQZ-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.30
Rot. Bonds6

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 4806920) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
PubChem CID4806920
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccccc1N1CCN(C(=O)CSc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H26N2O4S/c1-2-26-19-6-4-3-5-18(19)23-9-11-24(12-10-23)22(25)16-29-17-7-8-20-21(15-17)28-14-13-27-20/h3-8,15H,2,9-14,16H2,1H3
InChIKeyVTTICPJUCRNSQZ-UHFFFAOYSA-N
XLogP3.30
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-ethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone (CID 4806920) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone is CCOc1ccccc1N1CCN(C(=O)CSc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is VTTICPJUCRNSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-2-26-19-6-4-3-5-18(19)23-9-11-24(12-10-23)22(25)16-29-17-7-8-20-21(15-17)28-14-13-27-20/h3-8,15H,2,9-14,16H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 414.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4806920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).