2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C20H23N3O3S — CID 18157484

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H23N3O3S/c24-20(23-10-8-22(9-11-23)19-4-1-2-7-21-19)15-27-16-5-6-17-18(14-16)26-13-3-12-25-17/h1-2,4-7,14H,3,8-13,15H2
InChIKeyUSCLBAFKLSZEJU-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.68
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 18157484) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID18157484
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H23N3O3S/c24-20(23-10-8-22(9-11-23)19-4-1-2-7-21-19)15-27-16-5-6-17-18(14-16)26-13-3-12-25-17/h1-2,4-7,14H,3,8-13,15H2
InChIKeyUSCLBAFKLSZEJU-UHFFFAOYSA-N
XLogP2.68
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 110344471
1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 17428503
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
3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 110297520
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 113198678
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 26752413
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 16589588
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8924523
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 18157484) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CSc1ccc2c(c1)OCCCO2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is USCLBAFKLSZEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-20(23-10-8-22(9-11-23)19-4-1-2-7-21-19)15-27-16-5-6-17-18(14-16)26-13-3-12-25-17/h1-2,4-7,14H,3,8-13,15H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 385.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 18157484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).