azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone

C21H21N3O2 — CID 661182

IUPACazepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2nnc(-c3ccccc3)o2)cc1)N1CCCCCC1
InChIInChI=1S/C21H21N3O2/c25-21(24-14-6-1-2-7-15-24)18-12-10-17(11-13-18)20-23-22-19(26-20)16-8-4-3-5-9-16/h3-5,8-13H,1-2,6-7,14-15H2
InChIKeyZXXAJGZLPMDZCP-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.42
Rot. Bonds3

About azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone

azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone (PubChem CID 661182) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone
PubChem CID661182
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Nameazepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2nnc(-c3ccccc3)o2)cc1)N1CCCCCC1
InChIInChI=1S/C21H21N3O2/c25-21(24-14-6-1-2-7-15-24)18-12-10-17(11-13-18)20-23-22-19(26-20)16-8-4-3-5-9-16/h3-5,8-13H,1-2,6-7,14-15H2
InChIKeyZXXAJGZLPMDZCP-UHFFFAOYSA-N
XLogP4.42
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,4-Oxadiazole, 2-5-diphenyl-
CID 12888
2-Phenyl-5-p-tolyl-[1,3,4]oxadiazole
CID 259997
2,5-Bis(4-methylphenyl)-1,3,4-oxadiazole
CID 17227
2-Biphenyl-4-yl-5-phenyl-1,3,4-oxadiazole
CID 70065
N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide
CID 10089048
N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide
CID 21078798
2-Benzyl-5-phenyl-1,3,4-oxadiazole
CID 800230
N-benzyl-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 25093465
1-{4-[5-(4-Tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzyl}azetidine-3-carboxylic acid
CID 11502026
N-(cyclopropylmethyl)-4-[2-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 21078793
N-(cyclopropylmethyl)-4-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylphenyl]benzamide
CID 21078794
2-Methyl-5-{4-methyl-3-[4-(piperidin-1-ylcarbonyl)phenyl]phenyl}-1,3,4-oxadiazole
CID 25093468

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone (CID 661182) is azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone is O=C(c1ccc(-c2nnc(-c3ccccc3)o2)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone?
The InChIKey is ZXXAJGZLPMDZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(24-14-6-1-2-7-15-24)18-12-10-17(11-13-18)20-23-22-19(26-20)16-8-4-3-5-9-16/h3-5,8-13H,1-2,6-7,14-15H2.
What are the key properties of azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone?
azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone has a molecular weight of 347.42 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 661182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).