1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C34H32N4O2 — CID 100762673

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H32N4O2/c39-32(21-20-31-35-34(36-40-31)30-18-16-27(17-19-30)26-10-4-1-5-11-26)37-22-24-38(25-23-37)33(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,33H,20-25H2
InChIKeyMQTFMQQZAJAJLV-UHFFFAOYSA-N
MW528.66 g/mol
LogP6.27
Rot. Bonds8

About 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 100762673) has the molecular formula C34H32N4O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID100762673
Molecular FormulaC34H32N4O2
Molecular Weight528.66 g/mol
Exact Mass528.25
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H32N4O2/c39-32(21-20-31-35-34(36-40-31)30-18-16-27(17-19-30)26-10-4-1-5-11-26)37-22-24-38(25-23-37)33(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,33H,20-25H2
InChIKeyMQTFMQQZAJAJLV-UHFFFAOYSA-N
XLogP6.27
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100759755
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100764354
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100763513
1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 39428061
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
1-morpholin-4-yl-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762654
1-(4-benzyl-1,4-diazepan-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43044241
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-(2,3-dihydroindol-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762972
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39580767
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31669631

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 100762673) is 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is MQTFMQQZAJAJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O2/c39-32(21-20-31-35-34(36-40-31)30-18-16-27(17-19-30)26-10-4-1-5-11-26)37-22-24-38(25-23-37)33(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,33H,20-25H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 528.66 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 100762673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).