1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone

C20H22N2O4S — CID 110368755

IUPAC1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(CN1CCN(C(=O)Cc2cccs2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O4S/c23-17(15-3-4-18-19(12-15)26-10-9-25-18)14-21-5-7-22(8-6-21)20(24)13-16-2-1-11-27-16/h1-4,11-12H,5-10,13-14H2
InChIKeyMIVKAGWWTDYKKQ-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.09
Rot. Bonds5

About 1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 110368755) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID110368755
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(CN1CCN(C(=O)Cc2cccs2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O4S/c23-17(15-3-4-18-19(12-15)26-10-9-25-18)14-21-5-7-22(8-6-21)20(24)13-16-2-1-11-27-16/h1-4,11-12H,5-10,13-14H2
InChIKeyMIVKAGWWTDYKKQ-UHFFFAOYSA-N
XLogP2.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110368849
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110368732
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]pentan-1-one
CID 110368734
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 110368754
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110368853
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 171668811
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
N-benzyl-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 110368764
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113008331
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 94016778

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone (CID 110368755) is 1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone is O=C(CN1CCN(C(=O)Cc2cccs2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is MIVKAGWWTDYKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-17(15-3-4-18-19(12-15)26-10-9-25-18)14-21-5-7-22(8-6-21)20(24)13-16-2-1-11-27-16/h1-4,11-12H,5-10,13-14H2.
What are the key properties of 1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 386.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 110368755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).