5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole

C20H24N6O3 — CID 56896490

IUPAC5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCC(Cc2noc(-c3cn(CC4COc5ccccc5O4)nn3)n2)CC1
InChIInChI=1S/C20H24N6O3/c1-25-8-6-14(7-9-25)10-19-21-20(29-23-19)16-12-26(24-22-16)11-15-13-27-17-4-2-3-5-18(17)28-15/h2-5,12,14-15H,6-11,13H2,1H3
InChIKeyCUXCPNXEHOOXNU-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.05
Rot. Bonds5

About 5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole

5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (PubChem CID 56896490) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
PubChem CID56896490
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCC(Cc2noc(-c3cn(CC4COc5ccccc5O4)nn3)n2)CC1
InChIInChI=1S/C20H24N6O3/c1-25-8-6-14(7-9-25)10-19-21-20(29-23-19)16-12-26(24-22-16)11-15-13-27-17-4-2-3-5-18(17)28-15/h2-5,12,14-15H,6-11,13H2,1H3
InChIKeyCUXCPNXEHOOXNU-UHFFFAOYSA-N
XLogP2.05
TPSA91.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 95725442
5-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56918634
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
CID 72543894
3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine
CID 167909354
5-(6-chloroimidazo[1,2-a]pyridin-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56709722
[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 45171558
5-(1-cyclohexyltriazol-4-yl)-3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56894271
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 45214018
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide
CID 95722318
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
3-[(1-methylpiperidin-4-yl)methyl]-5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
CID 70730859
1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide
CID 56716937

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (CID 56896490) is 5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is CN1CCC(Cc2noc(-c3cn(CC4COc5ccccc5O4)nn3)n2)CC1.
What is the InChIKey of 5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is CUXCPNXEHOOXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-25-8-6-14(7-9-25)10-19-21-20(29-23-19)16-12-26(24-22-16)11-15-13-27-17-4-2-3-5-18(17)28-15/h2-5,12,14-15H,6-11,13H2,1H3.
What are the key properties of 5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 396.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56896490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).