2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone

C20H19N3O3S — CID 26044226

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C20H19N3O3S/c24-18(14-1-2-16-17(11-14)26-9-8-25-16)13-3-6-23(7-4-13)19-15-5-10-27-20(15)22-12-21-19/h1-2,5,10-13H,3-4,6-9H2
InChIKeyUJJCDSDROQBQQE-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.56
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone

2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone (PubChem CID 26044226) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone
PubChem CID26044226
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C20H19N3O3S/c24-18(14-1-2-16-17(11-14)26-9-8-25-16)13-3-6-23(7-4-13)19-15-5-10-27-20(15)22-12-21-19/h1-2,5,10-13H,3-4,6-9H2
InChIKeyUJJCDSDROQBQQE-UHFFFAOYSA-N
XLogP3.56
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone (CID 26044226) is 2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone is O=C(c1ccc2c(c1)OCCO2)C1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone?
The InChIKey is UJJCDSDROQBQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-18(14-1-2-16-17(11-14)26-9-8-25-16)13-3-6-23(7-4-13)19-15-5-10-27-20(15)22-12-21-19/h1-2,5,10-13H,3-4,6-9H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone has a molecular weight of 381.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 26044226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).