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2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone

C24H26N2O6S — CID 55313017

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)OCCCO2)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C24H26N2O6S/c27-23(16-33-17-6-7-19-21(14-17)30-13-3-12-29-19)25-8-10-26(11-9-25)24(28)22-15-31-18-4-1-2-5-20(18)32-22/h1-2,4-7,14,22H,3,8-13,15-16H2
InChIKeyCJRKJNRYPANLAP-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.45
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 55313017) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID55313017
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)OCCCO2)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C24H26N2O6S/c27-23(16-33-17-6-7-19-21(14-17)30-13-3-12-29-19)25-8-10-26(11-9-25)24(28)22-15-31-18-4-1-2-5-20(18)32-22/h1-2,4-7,14,22H,3,8-13,15-16H2
InChIKeyCJRKJNRYPANLAP-UHFFFAOYSA-N
XLogP2.45
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone (CID 55313017) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1ccc2c(c1)OCCCO2)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is CJRKJNRYPANLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c27-23(16-33-17-6-7-19-21(14-17)30-13-3-12-29-19)25-8-10-26(11-9-25)24(28)22-15-31-18-4-1-2-5-20(18)32-22/h1-2,4-7,14,22H,3,8-13,15-16H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 470.55 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55313017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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