1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol

C23H25N3O3S — CID 139810907

IUPAC1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol
SMILESOC(COCCN1CCN(c2noc3ccccc23)CC1)c1ccc2sccc2c1
InChIInChI=1S/C23H25N3O3S/c27-20(17-5-6-22-18(15-17)7-14-30-22)16-28-13-12-25-8-10-26(11-9-25)23-19-3-1-2-4-21(19)29-24-23/h1-7,14-15,20,27H,8-13,16H2
InChIKeyUEWFNMYWEGFRTA-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.91
Rot. Bonds7

About 1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol

1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol (PubChem CID 139810907) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol
PubChem CID139810907
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol
SMILESOC(COCCN1CCN(c2noc3ccccc23)CC1)c1ccc2sccc2c1
InChIInChI=1S/C23H25N3O3S/c27-20(17-5-6-22-18(15-17)7-14-30-22)16-28-13-12-25-8-10-26(11-9-25)23-19-3-1-2-4-21(19)29-24-23/h1-7,14-15,20,27H,8-13,16H2
InChIKeyUEWFNMYWEGFRTA-UHFFFAOYSA-N
XLogP3.91
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol with MolForge

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Related Compounds

1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol
CID 139810790
3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-2,4-dione
CID 13232481
3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole
CID 70968716
3-(4-methylpiperazin-1-yl)-1,2-benzoxazole
CID 21029567
3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole
CID 11442128
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-(thiophen-2-ylmethyl)piperazine
CID 139810822
2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-1-phenylethanol
CID 139810883
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 90644078
1-phenyl-2-(2-pyrrolidin-1-ylethoxy)ethanol;hydrochloride
CID 138397159
2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione
CID 88718547
6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-1,6-naphthyridin-5-one
CID 146344656
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine
CID 139810904

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol (CID 139810907) is 1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol is OC(COCCN1CCN(c2noc3ccccc23)CC1)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol?
The InChIKey is UEWFNMYWEGFRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c27-20(17-5-6-22-18(15-17)7-14-30-22)16-28-13-12-25-8-10-26(11-9-25)23-19-3-1-2-4-21(19)29-24-23/h1-7,14-15,20,27H,8-13,16H2.
What are the key properties of 1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol?
1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol has a molecular weight of 423.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 139810907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).