2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

C20H21N5O5S — CID 46950399

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cnc2ncnn2c1C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H21N5O5S/c1-31(27,28)17-10-21-20-22-12-23-25(20)18(17)14-3-2-6-24(11-14)19(26)13-4-5-15-16(9-13)30-8-7-29-15/h4-5,9-10,12,14H,2-3,6-8,11H2,1H3
InChIKeyVICHYBXLAXJKAU-UHFFFAOYSA-N
MW443.49 g/mol
LogP1.32
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 46950399) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID46950399
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cnc2ncnn2c1C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H21N5O5S/c1-31(27,28)17-10-21-20-22-12-23-25(20)18(17)14-3-2-6-24(11-14)19(26)13-4-5-15-16(9-13)30-8-7-29-15/h4-5,9-10,12,14H,2-3,6-8,11H2,1H3
InChIKeyVICHYBXLAXJKAU-UHFFFAOYSA-N
XLogP1.32
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 46950399) is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is CS(=O)(=O)c1cnc2ncnn2c1C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is VICHYBXLAXJKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-31(27,28)17-10-21-20-22-12-23-25(20)18(17)14-3-2-6-24(11-14)19(26)13-4-5-15-16(9-13)30-8-7-29-15/h4-5,9-10,12,14H,2-3,6-8,11H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 443.49 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46950399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).