(2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol

C22H23N3O5 — CID 22872406

IUPAC(2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
SMILESCc1nc(-c2cc3cc(OCCNC[C@H](O)COc4ccccc4)ccc3o2)no1
InChIInChI=1S/C22H23N3O5/c1-15-24-22(25-30-15)21-12-16-11-19(7-8-20(16)29-21)27-10-9-23-13-17(26)14-28-18-5-3-2-4-6-18/h2-8,11-12,17,23,26H,9-10,13-14H2,1H3/t17-/m0/s1
InChIKeyQRFOMAIVAYQSRL-KRWDZBQOSA-N
MW409.44 g/mol
LogP3.20
Rot. Bonds10

About (2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol

(2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol (PubChem CID 22872406) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
PubChem CID22872406
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
SMILESCc1nc(-c2cc3cc(OCCNC[C@H](O)COc4ccccc4)ccc3o2)no1
InChIInChI=1S/C22H23N3O5/c1-15-24-22(25-30-15)21-12-16-11-19(7-8-20(16)29-21)27-10-9-23-13-17(26)14-28-18-5-3-2-4-6-18/h2-8,11-12,17,23,26H,9-10,13-14H2,1H3/t17-/m0/s1
InChIKeyQRFOMAIVAYQSRL-KRWDZBQOSA-N
XLogP3.20
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 19079737
(2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 22872407
(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol
CID 57095627
methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
(2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 18660897
1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
CID 21291609
N-[2-[[2-hydroxy-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]amino]ethyl]-2-methylpropanamide;hydrochloride
CID 24843239
1-[3-(3,4-dichlorophenyl)propylamino]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 22729187
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
2-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]-N-methylacetamide
CID 15174968
1-[2-(4-imidazol-1-ylphenoxy)ethylamino]-3-phenoxypropan-2-ol
CID 14739905
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol (CID 22872406) is (2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol is Cc1nc(-c2cc3cc(OCCNC[C@H](O)COc4ccccc4)ccc3o2)no1.
What is the InChIKey of (2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
The InChIKey is QRFOMAIVAYQSRL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-15-24-22(25-30-15)21-12-16-11-19(7-8-20(16)29-21)27-10-9-23-13-17(26)14-28-18-5-3-2-4-6-18/h2-8,11-12,17,23,26H,9-10,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
(2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol has a molecular weight of 409.44 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 22872406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).