3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide

C26H30BrN3O3S — CID 46008910

IUPAC3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(OCc2nc(CN(CCN3CCOCC3)C(=O)c3cccc(Br)c3)cs2)cc1C
InChIInChI=1S/C26H30BrN3O3S/c1-19-6-7-24(14-20(19)2)33-17-25-28-23(18-34-25)16-30(9-8-29-10-12-32-13-11-29)26(31)21-4-3-5-22(27)15-21/h3-7,14-15,18H,8-13,16-17H2,1-2H3
InChIKeyQCJGFKIVMXMWNC-UHFFFAOYSA-N
MW544.52 g/mol
LogP5.08
Rot. Bonds9

About 3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide

3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 46008910) has the molecular formula C26H30BrN3O3S and a molecular weight of 544.52 g/mol. Its IUPAC name is 3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID46008910
Molecular FormulaC26H30BrN3O3S
Molecular Weight544.52 g/mol
Exact Mass543.12
IUPAC Name3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(OCc2nc(CN(CCN3CCOCC3)C(=O)c3cccc(Br)c3)cs2)cc1C
InChIInChI=1S/C26H30BrN3O3S/c1-19-6-7-24(14-20(19)2)33-17-25-28-23(18-34-25)16-30(9-8-29-10-12-32-13-11-29)26(31)21-4-3-5-22(27)15-21/h3-7,14-15,18H,8-13,16-17H2,1-2H3
InChIKeyQCJGFKIVMXMWNC-UHFFFAOYSA-N
XLogP5.08
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42837369
N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 46008711
N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 46008195
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide
CID 42682491
3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46008723
3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 46009243
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide
CID 42837402
3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46009530
N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 46009373
2-methyl-N-(2-morpholin-4-ylethyl)-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propanamide
CID 46008507
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 46008910) is 3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide is Cc1ccc(OCc2nc(CN(CCN3CCOCC3)C(=O)c3cccc(Br)c3)cs2)cc1C.
What is the InChIKey of 3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is QCJGFKIVMXMWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O3S/c1-19-6-7-24(14-20(19)2)33-17-25-28-23(18-34-25)16-30(9-8-29-10-12-32-13-11-29)26(31)21-4-3-5-22(27)15-21/h3-7,14-15,18H,8-13,16-17H2,1-2H3.
What are the key properties of 3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 544.52 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 46008910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).