1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one

C29H30N4O2 — CID 39428061

IUPAC1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2ccccc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H30N4O2/c34-27(18-10-17-26-30-29(31-35-26)25-15-8-3-9-16-25)32-19-21-33(22-20-32)28(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-9,11-16,28H,10,17-22H2
InChIKeyHIBBDUJLDOAJOB-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.99
Rot. Bonds8

About 1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one

1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 39428061) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID39428061
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2ccccc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H30N4O2/c34-27(18-10-17-26-30-29(31-35-26)25-15-8-3-9-16-25)32-19-21-33(22-20-32)28(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-9,11-16,28H,10,17-22H2
InChIKeyHIBBDUJLDOAJOB-UHFFFAOYSA-N
XLogP4.99
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762673
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
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146120983
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 55690423
1-morpholin-4-yl-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762654
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 39581934
(3S)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoyl]piperidine-3-carboxamide
CID 94176966
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
4-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 119857105

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 39428061) is 1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one is O=C(CCCc1nc(-c2ccccc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is HIBBDUJLDOAJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c34-27(18-10-17-26-30-29(31-35-26)25-15-8-3-9-16-25)32-19-21-33(22-20-32)28(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-9,11-16,28H,10,17-22H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 466.59 g/mol, XLogP of 4.99, 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)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 39428061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).