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

C20H21N5O3 — CID 118472512

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)C3COc4ccccc4O3)C2)n2ncnc2n1
InChIInChI=1S/C20H21N5O3/c1-13-9-15(25-20(23-13)21-12-22-25)14-5-4-8-24(10-14)19(26)18-11-27-16-6-2-3-7-17(16)28-18/h2-3,6-7,9,12,14,18H,4-5,8,10-11H2,1H3
InChIKeyAOAPBGAJTQPGDV-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.98
Rot. Bonds2

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

2,3-dihydro-1,4-benzodioxin-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 118472512) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID118472512
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)C3COc4ccccc4O3)C2)n2ncnc2n1
InChIInChI=1S/C20H21N5O3/c1-13-9-15(25-20(23-13)21-12-22-25)14-5-4-8-24(10-14)19(26)18-11-27-16-6-2-3-7-17(16)28-18/h2-3,6-7,9,12,14,18H,4-5,8,10-11H2,1H3
InChIKeyAOAPBGAJTQPGDV-UHFFFAOYSA-N
XLogP1.98
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.98
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-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 118472512) is 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(5-methyl-[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-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc(C2CCCN(C(=O)C3COc4ccccc4O3)C2)n2ncnc2n1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is AOAPBGAJTQPGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13-9-15(25-20(23-13)21-12-22-25)14-5-4-8-24(10-14)19(26)18-11-27-16-6-2-3-7-17(16)28-18/h2-3,6-7,9,12,14,18H,4-5,8,10-11H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 379.42 g/mol, XLogP of 1.98, 2 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-3-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118472512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).