5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C20H26N4O4 — CID 90541272

IUPAC5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)C3COc4ccccc4O3)C2)nn(C)c1=O
InChIInChI=1S/C20H26N4O4/c1-13(2)24-18(21-22(3)20(24)26)14-7-6-10-23(11-14)19(25)17-12-27-15-8-4-5-9-16(15)28-17/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3
InChIKeyQVIKHROGSBBVHL-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.71
Rot. Bonds3

About 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541272) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541272
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)C3COc4ccccc4O3)C2)nn(C)c1=O
InChIInChI=1S/C20H26N4O4/c1-13(2)24-18(21-22(3)20(24)26)14-7-6-10-23(11-14)19(25)17-12-27-15-8-4-5-9-16(15)28-17/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3
InChIKeyQVIKHROGSBBVHL-UHFFFAOYSA-N
XLogP1.71
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90541372
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002988
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541211
2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 66726964
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 66727415
2,3-dihydro-1,4-benzodioxin-3-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501581
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95348926

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541272) is 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)C3COc4ccccc4O3)C2)nn(C)c1=O.
What is the InChIKey of 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is QVIKHROGSBBVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-13(2)24-18(21-22(3)20(24)26)14-7-6-10-23(11-14)19(25)17-12-27-15-8-4-5-9-16(15)28-17/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3.
What are the key properties of 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 386.45 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).