2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol

C25H33N3O3S — CID 22314190

IUPAC2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
SMILESCCN(CCO)CCCCOc1ccc2c(-c3ccc(N4CCOCC4)cc3)nsc2c1
InChIInChI=1S/C25H33N3O3S/c1-2-27(12-15-29)11-3-4-16-31-22-9-10-23-24(19-22)32-26-25(23)20-5-7-21(8-6-20)28-13-17-30-18-14-28/h5-10,19,29H,2-4,11-18H2,1H3
InChIKeyFUTBDCSXFKJMSJ-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.27
Rot. Bonds11

About 2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol

2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol (PubChem CID 22314190) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
PubChem CID22314190
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
SMILESCCN(CCO)CCCCOc1ccc2c(-c3ccc(N4CCOCC4)cc3)nsc2c1
InChIInChI=1S/C25H33N3O3S/c1-2-27(12-15-29)11-3-4-16-31-22-9-10-23-24(19-22)32-26-25(23)20-5-7-21(8-6-20)28-13-17-30-18-14-28/h5-10,19,29H,2-4,11-18H2,1H3
InChIKeyFUTBDCSXFKJMSJ-UHFFFAOYSA-N
XLogP4.27
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[4-[[3-[4-(N-methylanilino)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
CID 22314112
2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol
CID 10226776
N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine
CID 70009806
6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole
CID 22314121
2-[3-(1,3-benzodioxol-5-yloxy)propyl-ethylamino]ethanol
CID 60593016
4-[4-[5-(4-decoxyphenyl)-1,2-oxazol-3-yl]phenyl]morpholine
CID 122376206
N,N-dimethyl-2-(4-morpholin-4-ylphenoxy)ethanamine
CID 82538142
2-[3-(4-chlorophenoxy)propyl-ethylamino]ethanol
CID 60685925
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 166512675
2-[ethyl-[2-(4-propoxyphenoxy)ethyl]amino]ethanol
CID 60685463
2-butoxy-5-morpholin-4-ylbenzoic acid
CID 70668670

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
The IUPAC name of 2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol (CID 22314190) is 2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol is CCN(CCO)CCCCOc1ccc2c(-c3ccc(N4CCOCC4)cc3)nsc2c1.
What is the InChIKey of 2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
The InChIKey is FUTBDCSXFKJMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-2-27(12-15-29)11-3-4-16-31-22-9-10-23-24(19-22)32-26-25(23)20-5-7-21(8-6-20)28-13-17-30-18-14-28/h5-10,19,29H,2-4,11-18H2,1H3.
What are the key properties of 2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol has a molecular weight of 455.62 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol is sourced from PubChem (CID 22314190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).