2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole

C26H28N4O3 — CID 40855326

IUPAC2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
SMILESCOc1ccc([C@H]2CCCCCN2Cc2nnc(-c3c(-c4ccccc4)noc3C)o2)cc1
InChIInChI=1S/C26H28N4O3/c1-18-24(25(29-33-18)20-9-5-3-6-10-20)26-28-27-23(32-26)17-30-16-8-4-7-11-22(30)19-12-14-21(31-2)15-13-19/h3,5-6,9-10,12-15,22H,4,7-8,11,16-17H2,1-2H3/t22-/m1/s1
InChIKeyONIIWURLKHRGIM-JOCHJYFZSA-N
MW444.54 g/mol
LogP5.83
Rot. Bonds6

About 2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole

2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole (PubChem CID 40855326) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
PubChem CID40855326
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
SMILESCOc1ccc([C@H]2CCCCCN2Cc2nnc(-c3c(-c4ccccc4)noc3C)o2)cc1
InChIInChI=1S/C26H28N4O3/c1-18-24(25(29-33-18)20-9-5-3-6-10-20)26-28-27-23(32-26)17-30-16-8-4-7-11-22(30)19-12-14-21(31-2)15-13-19/h3,5-6,9-10,12-15,22H,4,7-8,11,16-17H2,1-2H3/t22-/m1/s1
InChIKeyONIIWURLKHRGIM-JOCHJYFZSA-N
XLogP5.83
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 41187702
2-[(2-ethylpiperidin-1-yl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 51223519
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 128941234
(2R)-1-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-2-carboxamide
CID 9292585
2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94447514
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 11931900
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(2-methyl-3-phenylthiomorpholin-4-yl)methyl]-1,3,4-oxadiazole
CID 86973078
1-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-ol
CID 26519005
2-[(4-ethoxypiperidin-1-yl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 55988343
4-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]morpholine
CID 17449742
(3R)-1-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-ol
CID 111334084
2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 11931897

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole (CID 40855326) is 2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole is COc1ccc([C@H]2CCCCCN2Cc2nnc(-c3c(-c4ccccc4)noc3C)o2)cc1.
What is the InChIKey of 2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
The InChIKey is ONIIWURLKHRGIM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18-24(25(29-33-18)20-9-5-3-6-10-20)26-28-27-23(32-26)17-30-16-8-4-7-11-22(30)19-12-14-21(31-2)15-13-19/h3,5-6,9-10,12-15,22H,4,7-8,11,16-17H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole has a molecular weight of 444.54 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 40855326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).