2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone

C24H26N4O3 — CID 71845950

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone
SMILESCn1c(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)nnc1-c1ccccc1
InChIInChI=1S/C24H26N4O3/c1-27-22(25-26-24(27)18-5-3-2-4-6-18)16-28-11-9-17(10-12-28)23(29)19-7-8-20-21(15-19)31-14-13-30-20/h2-8,15,17H,9-14,16H2,1H3
InChIKeyXDZJXVJAHCTUPE-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.35
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone (PubChem CID 71845950) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone
PubChem CID71845950
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone
SMILESCn1c(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)nnc1-c1ccccc1
InChIInChI=1S/C24H26N4O3/c1-27-22(25-26-24(27)18-5-3-2-4-6-18)16-28-11-9-17(10-12-28)23(29)19-7-8-20-21(15-19)31-14-13-30-20/h2-8,15,17H,9-14,16H2,1H3
InChIKeyXDZJXVJAHCTUPE-UHFFFAOYSA-N
XLogP3.35
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methanone
CID 25469740
6-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 26045062
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(2-phenoxyethyl)piperidin-4-yl]methanone
CID 17450839
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 26044080
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 18142951
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide
CID 43065643
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 26035899
2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one
CID 17467824
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18142936
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 25474147
[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 26044600

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone (CID 71845950) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone is Cn1c(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)nnc1-c1ccccc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone?
The InChIKey is XDZJXVJAHCTUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-27-22(25-26-24(27)18-5-3-2-4-6-18)16-28-11-9-17(10-12-28)23(29)19-7-8-20-21(15-19)31-14-13-30-20/h2-8,15,17H,9-14,16H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 418.50 g/mol, XLogP of 3.35, 5 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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 71845950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).