1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol

C19H21FN2O2S — CID 24594842

IUPAC1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
SMILESCC(c1nc2ccccc2s1)N(C)CC(O)COc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O2S/c1-13(19-21-17-5-3-4-6-18(17)25-19)22(2)11-15(23)12-24-16-9-7-14(20)8-10-16/h3-10,13,15,23H,11-12H2,1-2H3
InChIKeySMTLLCZTTANBQR-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.87
Rot. Bonds7

About 1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol

1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 24594842) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
PubChem CID24594842
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
SMILESCC(c1nc2ccccc2s1)N(C)CC(O)COc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O2S/c1-13(19-21-17-5-3-4-6-18(17)25-19)22(2)11-15(23)12-24-16-9-7-14(20)8-10-16/h3-10,13,15,23H,11-12H2,1-2H3
InChIKeySMTLLCZTTANBQR-UHFFFAOYSA-N
XLogP3.87
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8637037
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(tert-butylcarbamoyl)acetamide
CID 9048082
(1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine
CID 9048224
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 100848273
2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 98446217
2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
CID 83976275
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469014
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469011
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 8802002
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 8820349
1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 14575854

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol (CID 24594842) is 1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol is CC(c1nc2ccccc2s1)N(C)CC(O)COc1ccc(F)cc1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is SMTLLCZTTANBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-13(19-21-17-5-3-4-6-18(17)25-19)22(2)11-15(23)12-24-16-9-7-14(20)8-10-16/h3-10,13,15,23H,11-12H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol?
1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 360.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 24594842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).