2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone

C15H20N2O2S — CID 71877119

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C)CCN1C(=O)C1CSc2ccccc2O1
InChIInChI=1S/C15H20N2O2S/c1-11-9-16(2)7-8-17(11)15(18)13-10-20-14-6-4-3-5-12(14)19-13/h3-6,11,13H,7-10H2,1-2H3
InChIKeyQPVGYELUXXXJJI-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.70
Rot. Bonds1

About 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone

2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone (PubChem CID 71877119) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
PubChem CID71877119
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C)CCN1C(=O)C1CSc2ccccc2O1
InChIInChI=1S/C15H20N2O2S/c1-11-9-16(2)7-8-17(11)15(18)13-10-20-14-6-4-3-5-12(14)19-13/h3-6,11,13H,7-10H2,1-2H3
InChIKeyQPVGYELUXXXJJI-UHFFFAOYSA-N
XLogP1.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone (CID 71877119) is 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone is CC1CN(C)CCN1C(=O)C1CSc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is QPVGYELUXXXJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11-9-16(2)7-8-17(11)15(18)13-10-20-14-6-4-3-5-12(14)19-13/h3-6,11,13H,7-10H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone?
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 292.40 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 71877119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).