3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

C24H27BrN2O4S — CID 46009462

IUPAC3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc(OC)c1OCc1nc(CN(CC(C)C)C(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C24H27BrN2O4S/c1-16(2)12-27(24(28)17-7-5-8-18(25)11-17)13-19-15-32-22(26-19)14-31-23-20(29-3)9-6-10-21(23)30-4/h5-11,15-16H,12-14H2,1-4H3
InChIKeyFHFJJURBPBHTNJ-UHFFFAOYSA-N
MW519.46 g/mol
LogP5.80
Rot. Bonds10

About 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 46009462) has the molecular formula C24H27BrN2O4S and a molecular weight of 519.46 g/mol. Its IUPAC name is 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID46009462
Molecular FormulaC24H27BrN2O4S
Molecular Weight519.46 g/mol
Exact Mass518.09
IUPAC Name3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc(OC)c1OCc1nc(CN(CC(C)C)C(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C24H27BrN2O4S/c1-16(2)12-27(24(28)17-7-5-8-18(25)11-17)13-19-15-32-22(26-19)14-31-23-20(29-3)9-6-10-21(23)30-4/h5-11,15-16H,12-14H2,1-4H3
InChIKeyFHFJJURBPBHTNJ-UHFFFAOYSA-N
XLogP5.80
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008058
3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46009530
3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46008723
3-methoxy-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008060
N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)acetamide
CID 24714416
3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 46009243
N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 46008214
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide
CID 93165943
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 46008327
4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42837524
3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165281
N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide
CID 93165952

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (CID 46009462) is 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is COc1cccc(OC)c1OCc1nc(CN(CC(C)C)C(=O)c2cccc(Br)c2)cs1.
What is the InChIKey of 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is FHFJJURBPBHTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O4S/c1-16(2)12-27(24(28)17-7-5-8-18(25)11-17)13-19-15-32-22(26-19)14-31-23-20(29-3)9-6-10-21(23)30-4/h5-11,15-16H,12-14H2,1-4H3.
What are the key properties of 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 519.46 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 46009462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).