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

C24H27N3O2 — CID 42119384

IUPAC1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESO=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)N1CCCCCC1
InChIInChI=1S/C24H27N3O2/c28-24(27-16-6-1-2-7-17-27)15-14-22-25-26-23(29-22)18-19-10-12-21(13-11-19)20-8-4-3-5-9-20/h3-5,8-13H,1-2,6-7,14-18H2
InChIKeyPGXQVPPEBXVUFH-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.66
Rot. Bonds6

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

1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one (PubChem CID 42119384) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
PubChem CID42119384
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESO=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)N1CCCCCC1
InChIInChI=1S/C24H27N3O2/c28-24(27-16-6-1-2-7-17-27)15-14-22-25-26-23(29-22)18-19-10-12-21(13-11-19)20-8-4-3-5-9-20/h3-5,8-13H,1-2,6-7,14-18H2
InChIKeyPGXQVPPEBXVUFH-UHFFFAOYSA-N
XLogP4.66
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-hydroxypiperidin-1-yl]-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
CID 42112850
N,N-dimethyl-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 25282570
N-cyclopentyl-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 42556889
3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-piperidin-1-ylpropan-1-one
CID 110333957
1-(4-acetylpiperazin-1-yl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 51218726
1-(azepan-1-yl)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 110330551
3-(5-methyl-1,3,4-oxadiazol-2-yl)-1-piperidin-1-ylpropan-1-one
CID 71684068
1-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110396163
4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 110333746
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51217103
1-(azepan-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110649497
N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 28953543

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one (CID 42119384) is 1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one is O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
The InChIKey is PGXQVPPEBXVUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c28-24(27-16-6-1-2-7-17-27)15-14-22-25-26-23(29-22)18-19-10-12-21(13-11-19)20-8-4-3-5-9-20/h3-5,8-13H,1-2,6-7,14-18H2.
What are the key properties of 1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one has a molecular weight of 389.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one is sourced from PubChem (CID 42119384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).