(2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

C16H25N3O2S — CID 71032747

IUPAC(2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCCNCCN(C)C[C@@H](O)COc1ccc2sc(C)nc2c1
InChIInChI=1S/C16H25N3O2S/c1-4-17-7-8-19(3)10-13(20)11-21-14-5-6-16-15(9-14)18-12(2)22-16/h5-6,9,13,17,20H,4,7-8,10-11H2,1-3H3/t13-/m1/s1
InChIKeyYEAFTXYZROEBBC-CYBMUJFWSA-N
MW323.46 g/mol
LogP1.89
Rot. Bonds9

About (2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

(2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 71032747) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
PubChem CID71032747
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name(2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCCNCCN(C)C[C@@H](O)COc1ccc2sc(C)nc2c1
InChIInChI=1S/C16H25N3O2S/c1-4-17-7-8-19(3)10-13(20)11-21-14-5-6-16-15(9-14)18-12(2)22-16/h5-6,9,13,17,20H,4,7-8,10-11H2,1-3H3/t13-/m1/s1
InChIKeyYEAFTXYZROEBBC-CYBMUJFWSA-N
XLogP1.89
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol with MolForge

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Related Compounds

methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
CID 58648534
1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol
CID 90124996
5-ethoxy-2-methyl-1,3-benzothiazole
CID 832782
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 173163409
1-[(2-propyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 142666309
1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-(3-methylpiperazin-1-yl)propan-2-ol
CID 22064269
2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 10276097
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-(4-phenylphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 11397977
1-(2,6-dimethylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 141073166
N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide
CID 87824917
N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide
CID 87823742
N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 10299739

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The IUPAC name of (2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 71032747) is (2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is CCNCCN(C)C[C@@H](O)COc1ccc2sc(C)nc2c1.
What is the InChIKey of (2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The InChIKey is YEAFTXYZROEBBC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-4-17-7-8-19(3)10-13(20)11-21-14-5-6-16-15(9-14)18-12(2)22-16/h5-6,9,13,17,20H,4,7-8,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
(2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol has a molecular weight of 323.46 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(ethylamino)ethyl-methylamino]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 71032747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).