1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one

C19H24F2N4O4 — CID 47007430

IUPAC1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(-c2noc(CN3CCN(C(=O)C(C)C)CC3)n2)ccc1OC(F)F
InChIInChI=1S/C19H24F2N4O4/c1-12(2)18(26)25-8-6-24(7-9-25)11-16-22-17(23-29-16)13-4-5-14(28-19(20)21)15(10-13)27-3/h4-5,10,12,19H,6-9,11H2,1-3H3
InChIKeyQZTSJRSRJTXWOI-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.65
Rot. Bonds7

About 1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 47007430) has the molecular formula C19H24F2N4O4 and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID47007430
Molecular FormulaC19H24F2N4O4
Molecular Weight410.42 g/mol
Exact Mass410.18
IUPAC Name1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(-c2noc(CN3CCN(C(=O)C(C)C)CC3)n2)ccc1OC(F)F
InChIInChI=1S/C19H24F2N4O4/c1-12(2)18(26)25-8-6-24(7-9-25)11-16-22-17(23-29-16)13-4-5-14(28-19(20)21)15(10-13)27-3/h4-5,10,12,19H,6-9,11H2,1-3H3
InChIKeyQZTSJRSRJTXWOI-UHFFFAOYSA-N
XLogP2.65
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908671
1-[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 53148685
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775991
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682
5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine
CID 126827082
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541245
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 119839906
N-cyclopropyl-2-[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 55409263
2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912734

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one (CID 47007430) is 1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one is COc1cc(-c2noc(CN3CCN(C(=O)C(C)C)CC3)n2)ccc1OC(F)F.
What is the InChIKey of 1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is QZTSJRSRJTXWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O4/c1-12(2)18(26)25-8-6-24(7-9-25)11-16-22-17(23-29-16)13-4-5-14(28-19(20)21)15(10-13)27-3/h4-5,10,12,19H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 410.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 47007430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).