[3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid

C14H19BN2O3S — CID 63838814

IUPAC[3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid
SMILESCc1ncsc1CN(C)CCOc1cccc(B(O)O)c1
InChIInChI=1S/C14H19BN2O3S/c1-11-14(21-10-16-11)9-17(2)6-7-20-13-5-3-4-12(8-13)15(18)19/h3-5,8,10,18-19H,6-7,9H2,1-2H3
InChIKeySGMUHZHNPQGKIV-UHFFFAOYSA-N
MW306.20 g/mol
LogP0.64
Rot. Bonds7

About [3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid

[3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid (PubChem CID 63838814) has the molecular formula C14H19BN2O3S and a molecular weight of 306.20 g/mol. Its IUPAC name is [3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid
PubChem CID63838814
Molecular FormulaC14H19BN2O3S
Molecular Weight306.20 g/mol
Exact Mass306.12
IUPAC Name[3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid
SMILESCc1ncsc1CN(C)CCOc1cccc(B(O)O)c1
InChIInChI=1S/C14H19BN2O3S/c1-11-14(21-10-16-11)9-17(2)6-7-20-13-5-3-4-12(8-13)15(18)19/h3-5,8,10,18-19H,6-7,9H2,1-2H3
InChIKeySGMUHZHNPQGKIV-UHFFFAOYSA-N
XLogP0.64
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]ethanol
CID 63837503
[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid
CID 54971054
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 134709892
[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid
CID 112663866
3-hydroxy-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 81258946
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide
CID 63838147
1-(3-fluorophenyl)-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diamine
CID 63837877
(3-hexoxyphenyl)boronic acid
CID 43145336
2-[2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]acetic acid
CID 115462913
[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid
CID 81061421
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-phenoxyethanamine
CID 50955634
3-[2-(dimethylamino)ethoxy]-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43786044

Frequently Asked Questions

What is the IUPAC name of [3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid?
The IUPAC name of [3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid (CID 63838814) is [3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid?
The canonical SMILES for [3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid is Cc1ncsc1CN(C)CCOc1cccc(B(O)O)c1.
What is the InChIKey of [3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid?
The InChIKey is SGMUHZHNPQGKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O3S/c1-11-14(21-10-16-11)9-17(2)6-7-20-13-5-3-4-12(8-13)15(18)19/h3-5,8,10,18-19H,6-7,9H2,1-2H3.
What are the key properties of [3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid?
[3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid has a molecular weight of 306.20 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid is sourced from PubChem (CID 63838814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).