1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one

C26H32F2N4O2 — CID 67215022

IUPAC1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C26H32F2N4O2/c1-19(2)25(33)32-26(20-8-5-4-6-9-20,12-7-13-31-16-14-30(3)15-17-31)34-24(29-32)22-18-21(27)10-11-23(22)28/h4-6,8-11,18-19H,7,12-17H2,1-3H3
InChIKeyFWYYHPUZLREQBP-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.02
Rot. Bonds7

About 1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one

1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one (PubChem CID 67215022) has the molecular formula C26H32F2N4O2 and a molecular weight of 470.56 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
PubChem CID67215022
Molecular FormulaC26H32F2N4O2
Molecular Weight470.56 g/mol
Exact Mass470.25
IUPAC Name1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C26H32F2N4O2/c1-19(2)25(33)32-26(20-8-5-4-6-9-20,12-7-13-31-16-14-30(3)15-17-31)34-24(29-32)22-18-21(27)10-11-23(22)28/h4-6,8-11,18-19H,7,12-17H2,1-3H3
InChIKeyFWYYHPUZLREQBP-UHFFFAOYSA-N
XLogP4.02
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-(1-hydroxycyclopropyl)methanone
CID 11516914
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
CID 67415357
1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one
CID 11511616
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-(3-methylfuran-2-yl)methanone
CID 11661818
1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone
CID 68893890
(2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one
CID 140598535
methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate
CID 68896352
(2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
CID 67417157
4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]-1-methylpiperazin-2-one
CID 11705148
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one
CID 69141619
1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone
CID 11554748
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11604316

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one (CID 67215022) is 1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one is CC(C)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN1CCN(C)CC1)c1ccccc1.
What is the InChIKey of 1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one?
The InChIKey is FWYYHPUZLREQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O2/c1-19(2)25(33)32-26(20-8-5-4-6-9-20,12-7-13-31-16-14-30(3)15-17-31)34-24(29-32)22-18-21(27)10-11-23(22)28/h4-6,8-11,18-19H,7,12-17H2,1-3H3.
What are the key properties of 1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one?
1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one has a molecular weight of 470.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 67215022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).