1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one

C24H28N4O3 — CID 53148661

IUPAC1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(-c2noc(CN3CCCN(C(=O)CCc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C24H28N4O3/c1-30-21-11-9-20(10-12-21)24-25-22(31-26-24)18-27-14-5-15-28(17-16-27)23(29)13-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3
InChIKeyNDQJQPXLRWCXHA-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.41
Rot. Bonds7

About 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one

1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 53148661) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID53148661
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(-c2noc(CN3CCCN(C(=O)CCc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C24H28N4O3/c1-30-21-11-9-20(10-12-21)24-25-22(31-26-24)18-27-14-5-15-28(17-16-27)23(29)13-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3
InChIKeyNDQJQPXLRWCXHA-UHFFFAOYSA-N
XLogP3.41
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
1-(4-benzyl-1,4-diazepan-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43044241
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
3-(4-methoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52550888
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
1-[3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea
CID 24614323
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxypropan-1-one
CID 55652028
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 134051824
2-methoxy-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 86924494
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 39586227

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 53148661) is 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one is COc1ccc(-c2noc(CN3CCCN(C(=O)CCc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is NDQJQPXLRWCXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-30-21-11-9-20(10-12-21)24-25-22(31-26-24)18-27-14-5-15-28(17-16-27)23(29)13-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3.
What are the key properties of 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 420.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 53148661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).