2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone

C21H25N5O3 — CID 97346073

IUPAC2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCCC[C@@H]2c2noc(-c3cnn(C)c3)n2)c1
InChIInChI=1S/C21H25N5O3/c1-25-14-16(13-22-25)21-23-20(24-29-21)18-9-4-3-5-10-26(18)19(27)12-15-7-6-8-17(11-15)28-2/h6-8,11,13-14,18H,3-5,9-10,12H2,1-2H3/t18-/m1/s1
InChIKeyGGAWHDLGXIKSFN-GOSISDBHSA-N
MW395.46 g/mol
LogP3.17
Rot. Bonds5

About 2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone

2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone (PubChem CID 97346073) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
PubChem CID97346073
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCCC[C@@H]2c2noc(-c3cnn(C)c3)n2)c1
InChIInChI=1S/C21H25N5O3/c1-25-14-16(13-22-25)21-23-20(24-29-21)18-9-4-3-5-10-26(18)19(27)12-15-7-6-8-17(11-15)28-2/h6-8,11,13-14,18H,3-5,9-10,12H2,1-2H3/t18-/m1/s1
InChIKeyGGAWHDLGXIKSFN-GOSISDBHSA-N
XLogP3.17
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone 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-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 75475127
(6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 97346113
1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46952877
2-fluoro-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 166417392
2-(3-methoxyphenyl)-1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121815
(2-methylfuran-3-yl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 97346030
(3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 75475289
2-(3-methoxyphenyl)-1-[(2R)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125022669
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
3-(5-fluoro-3-pyridinyl)-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 126772870
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
N-(1-ethylpyrazol-4-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
CID 127785698

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone (CID 97346073) is 2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone is COc1cccc(CC(=O)N2CCCCC[C@@H]2c2noc(-c3cnn(C)c3)n2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone?
The InChIKey is GGAWHDLGXIKSFN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-25-14-16(13-22-25)21-23-20(24-29-21)18-9-4-3-5-10-26(18)19(27)12-15-7-6-8-17(11-15)28-2/h6-8,11,13-14,18H,3-5,9-10,12H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone has a molecular weight of 395.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone is sourced from PubChem (CID 97346073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).