2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone

C24H27N3O4 — CID 99782210

IUPAC2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
SMILESCOc1cc(C)ccc1OCC(=O)N1CCCCC[C@@H]1c1noc(-c2ccccc2)n1
InChIInChI=1S/C24H27N3O4/c1-17-12-13-20(21(15-17)29-2)30-16-22(28)27-14-8-4-7-11-19(27)23-25-24(31-26-23)18-9-5-3-6-10-18/h3,5-6,9-10,12-13,15,19H,4,7-8,11,14,16H2,1-2H3/t19-/m1/s1
InChIKeySHDNBCKHEUJTDL-LJQANCHMSA-N
MW421.50 g/mol
LogP4.58
Rot. Bonds6

About 2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone

2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone (PubChem CID 99782210) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
PubChem CID99782210
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
SMILESCOc1cc(C)ccc1OCC(=O)N1CCCCC[C@@H]1c1noc(-c2ccccc2)n1
InChIInChI=1S/C24H27N3O4/c1-17-12-13-20(21(15-17)29-2)30-16-22(28)27-14-8-4-7-11-19(27)23-25-24(31-26-23)18-9-5-3-6-10-18/h3,5-6,9-10,12-13,15,19H,4,7-8,11,14,16H2,1-2H3/t19-/m1/s1
InChIKeySHDNBCKHEUJTDL-LJQANCHMSA-N
XLogP4.58
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 97345444
2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 136534988
1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone
CID 97345557
3-[3-[3-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1H-imidazol-2-one
CID 68687363
2-[3-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-4-one
CID 68688527
N-cyclohexyl-2-[2-methoxy-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 46267182
1-[2-[5-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68687337
1-[2-oxo-2-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 97345599
1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 7356627
5-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 68686393
2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97346073
2-(4-methylphenoxy)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 53206144

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone (CID 99782210) is 2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone is COc1cc(C)ccc1OCC(=O)N1CCCCC[C@@H]1c1noc(-c2ccccc2)n1.
What is the InChIKey of 2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The InChIKey is SHDNBCKHEUJTDL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17-12-13-20(21(15-17)29-2)30-16-22(28)27-14-8-4-7-11-19(27)23-25-24(31-26-23)18-9-5-3-6-10-18/h3,5-6,9-10,12-13,15,19H,4,7-8,11,14,16H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone has a molecular weight of 421.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 99782210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).