3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

C23H25BrN2O2S — CID 46008723

IUPAC3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCc1cccc(OCc2nc(CN(CC(C)C)C(=O)c3cccc(Br)c3)cs2)c1
InChIInChI=1S/C23H25BrN2O2S/c1-16(2)12-26(23(27)18-7-5-8-19(24)11-18)13-20-15-29-22(25-20)14-28-21-9-4-6-17(3)10-21/h4-11,15-16H,12-14H2,1-3H3
InChIKeyQHGAITKQMNLIOZ-UHFFFAOYSA-N
MW473.44 g/mol
LogP6.09
Rot. Bonds8

About 3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 46008723) has the molecular formula C23H25BrN2O2S and a molecular weight of 473.44 g/mol. Its IUPAC name is 3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID46008723
Molecular FormulaC23H25BrN2O2S
Molecular Weight473.44 g/mol
Exact Mass472.08
IUPAC Name3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCc1cccc(OCc2nc(CN(CC(C)C)C(=O)c3cccc(Br)c3)cs2)c1
InChIInChI=1S/C23H25BrN2O2S/c1-16(2)12-26(23(27)18-7-5-8-19(24)11-18)13-20-15-29-22(25-20)14-28-21-9-4-6-17(3)10-21/h4-11,15-16H,12-14H2,1-3H3
InChIKeyQHGAITKQMNLIOZ-UHFFFAOYSA-N
XLogP6.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165281
3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46009462
3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008058
N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 46008214
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 46008919
3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 46009243
4-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008746
N-cyclopropyl-3-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 42682443
3-methoxy-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008060
N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
CID 93165260
4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 42682463
1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-di(propan-2-yl)urea
CID 46009665

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (CID 46008723) is 3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is Cc1cccc(OCc2nc(CN(CC(C)C)C(=O)c3cccc(Br)c3)cs2)c1.
What is the InChIKey of 3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is QHGAITKQMNLIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O2S/c1-16(2)12-26(23(27)18-7-5-8-19(24)11-18)13-20-15-29-22(25-20)14-28-21-9-4-6-17(3)10-21/h4-11,15-16H,12-14H2,1-3H3.
What are the key properties of 3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 473.44 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 46008723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).