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

C25H29BrN2O2S — CID 46008058

IUPAC3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC(C)CN(Cc1csc(COc2ccccc2C(C)C)n1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C25H29BrN2O2S/c1-17(2)13-28(25(29)19-8-7-9-20(26)12-19)14-21-16-31-24(27-21)15-30-23-11-6-5-10-22(23)18(3)4/h5-12,16-18H,13-15H2,1-4H3
InChIKeyCLRZRTYQZYTVGW-UHFFFAOYSA-N
MW501.49 g/mol
LogP6.91
Rot. Bonds9

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

3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (PubChem CID 46008058) has the molecular formula C25H29BrN2O2S and a molecular weight of 501.49 g/mol. Its IUPAC name is 3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
PubChem CID46008058
Molecular FormulaC25H29BrN2O2S
Molecular Weight501.49 g/mol
Exact Mass500.11
IUPAC Name3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC(C)CN(Cc1csc(COc2ccccc2C(C)C)n1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C25H29BrN2O2S/c1-17(2)13-28(25(29)19-8-7-9-20(26)12-19)14-21-16-31-24(27-21)15-30-23-11-6-5-10-22(23)18(3)4/h5-12,16-18H,13-15H2,1-4H3
InChIKeyCLRZRTYQZYTVGW-UHFFFAOYSA-N
XLogP6.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008060
3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46009462
3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46008723
N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]furan-2-carboxamide
CID 46008044
3-methoxy-N-(2-methoxyethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008078
4-fluoro-N-(2-methoxyethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008063
3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 46009243
2-methoxy-N-(2-methoxyethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008079
3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46009530
N-butan-2-yl-4-fluoro-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008095
N-[(2R)-butan-2-yl]-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propanamide
CID 93165084
N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46009379

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (CID 46008058) is 3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is CC(C)CN(Cc1csc(COc2ccccc2C(C)C)n1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The InChIKey is CLRZRTYQZYTVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O2S/c1-17(2)13-28(25(29)19-8-7-9-20(26)12-19)14-21-16-31-24(27-21)15-30-23-11-6-5-10-22(23)18(3)4/h5-12,16-18H,13-15H2,1-4H3.
What are the key properties of 3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide has a molecular weight of 501.49 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methylpropyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is sourced from PubChem (CID 46008058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).