1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol

C22H25N3O4S — CID 14099523

IUPAC1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol
SMILESCOc1ccccc1OCCNCC(O)COc1cccc2sc3nc(C)cn3c12
InChIInChI=1S/C22H25N3O4S/c1-15-13-25-21-19(8-5-9-20(21)30-22(25)24-15)29-14-16(26)12-23-10-11-28-18-7-4-3-6-17(18)27-2/h3-9,13,16,23,26H,10-12,14H2,1-2H3
InChIKeyYYGDIPXGMSOEIR-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.27
Rot. Bonds10

About 1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol

1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol (PubChem CID 14099523) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol
PubChem CID14099523
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol
SMILESCOc1ccccc1OCCNCC(O)COc1cccc2sc3nc(C)cn3c12
InChIInChI=1S/C22H25N3O4S/c1-15-13-25-21-19(8-5-9-20(21)30-22(25)24-15)29-14-16(26)12-23-10-11-28-18-7-4-3-6-17(18)27-2/h3-9,13,16,23,26H,10-12,14H2,1-2H3
InChIKeyYYGDIPXGMSOEIR-UHFFFAOYSA-N
XLogP3.27
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.27
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

(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-propoxypropan-2-ol
CID 125487777
4-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-1-methoxybutan-2-ol
CID 106246755
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 2585
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-N-methylacetamide
CID 60901229
1-[2-(2-methoxyphenoxy)ethylamino]-4-methylpentan-2-ol
CID 107152431
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;hydrochloride
CID 11419372
1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 54039338
1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63965784
1-(2-imidazol-1-ylethylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 61463199
1-(2-methoxyphenoxy)-3-(2-methylprop-2-enylamino)propan-2-ol
CID 114616905
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;propan-2-ol;hydrobromide
CID 11376246
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol
CID 155021583

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol?
The IUPAC name of 1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol (CID 14099523) is 1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol.
What is the SMILES notation for 1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol?
The canonical SMILES for 1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol is COc1ccccc1OCCNCC(O)COc1cccc2sc3nc(C)cn3c12.
What is the InChIKey of 1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol?
The InChIKey is YYGDIPXGMSOEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-15-13-25-21-19(8-5-9-20(21)30-22(25)24-15)29-14-16(26)12-23-10-11-28-18-7-4-3-6-17(18)27-2/h3-9,13,16,23,26H,10-12,14H2,1-2H3.
What are the key properties of 1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol?
1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol has a molecular weight of 427.53 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methylimidazo[2,1-b][1,3]benzothiazol-8-yl)oxypropan-2-ol is sourced from PubChem (CID 14099523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).