(1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol

C26H27N3O4 — CID 10297331

IUPAC(1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol
SMILESO[C@@H](CNCCOc1ccc(-c2coc(COCc3ccccc3)n2)cc1)c1cccnc1
InChIInChI=1S/C26H27N3O4/c30-25(22-7-4-12-27-15-22)16-28-13-14-32-23-10-8-21(9-11-23)24-18-33-26(29-24)19-31-17-20-5-2-1-3-6-20/h1-12,15,18,25,28,30H,13-14,16-17,19H2/t25-/m0/s1
InChIKeyCUDRJWAWTWOKFG-VWLOTQADSA-N
MW445.52 g/mol
LogP4.16
Rot. Bonds12

About (1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol

(1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol (PubChem CID 10297331) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name(1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol
PubChem CID10297331
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol
SMILESO[C@@H](CNCCOc1ccc(-c2coc(COCc3ccccc3)n2)cc1)c1cccnc1
InChIInChI=1S/C26H27N3O4/c30-25(22-7-4-12-27-15-22)16-28-13-14-32-23-10-8-21(9-11-23)24-18-33-26(29-24)19-31-17-20-5-2-1-3-6-20/h1-12,15,18,25,28,30H,13-14,16-17,19H2/t25-/m0/s1
InChIKeyCUDRJWAWTWOKFG-VWLOTQADSA-N
XLogP4.16
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-(benzyloxy)phenyl)propane
CID 16735159
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-phenoxyphenyl)propane
CID 16735161
(R)-2-(2-(4-(oxazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 9858463
(R)-2-(2-(4-(oxazol-5-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 9858464
(R)-2-(2-(4-(2-(hydroxymethyl)oxazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 9924779
(R)-2-(2-(4-(2-ethyloxazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 9946573
(R)-2-(2-(4-(2-methyloxazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 9967732
(R)-2-(2-(4-(5-methyloxazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 10131985
(R)-2-(2-(4-(2-(methoxymethyl)oxazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 10155942
(R)-2-(2-(4-(oxazol-2-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 10193354
(R)-2-(2-(4-(2-isopropyloxazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 10292413
(E)-7-{4-[4-(2-Phenoxy-ethylcarbamoyl)-oxazol-2-yl]-phenyl}-7-pyridin-3-yl-hept-6-enoic acid
CID 10505899

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol?
The IUPAC name of (1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol (CID 10297331) is (1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol.
What is the SMILES notation for (1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol?
The canonical SMILES for (1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol is O[C@@H](CNCCOc1ccc(-c2coc(COCc3ccccc3)n2)cc1)c1cccnc1.
What is the InChIKey of (1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol?
The InChIKey is CUDRJWAWTWOKFG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-25(22-7-4-12-27-15-22)16-28-13-14-32-23-10-8-21(9-11-23)24-18-33-26(29-24)19-31-17-20-5-2-1-3-6-20/h1-12,15,18,25,28,30H,13-14,16-17,19H2/t25-/m0/s1.
What are the key properties of (1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol?
(1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol has a molecular weight of 445.52 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[2-[4-[2-(phenylmethoxymethyl)-1,3-oxazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol is sourced from PubChem (CID 10297331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).