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

C23H25BrN2O2S — CID 93165281

IUPAC3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C23H25BrN2O2S/c1-4-17(3)26(23(27)18-8-6-9-19(24)12-18)13-20-15-29-22(25-20)14-28-21-10-5-7-16(2)11-21/h5-12,15,17H,4,13-14H2,1-3H3/t17-/m0/s1
InChIKeyQVOQTGKZWKJZOB-KRWDZBQOSA-N
MW473.44 g/mol
LogP6.23
Rot. Bonds8

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

3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (PubChem CID 93165281) has the molecular formula C23H25BrN2O2S and a molecular weight of 473.44 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
PubChem CID93165281
Molecular FormulaC23H25BrN2O2S
Molecular Weight473.44 g/mol
Exact Mass472.08
IUPAC Name3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C23H25BrN2O2S/c1-4-17(3)26(23(27)18-8-6-9-19(24)12-18)13-20-15-29-22(25-20)14-28-21-10-5-7-16(2)11-21/h5-12,15,17H,4,13-14H2,1-3H3/t17-/m0/s1
InChIKeyQVOQTGKZWKJZOB-KRWDZBQOSA-N
XLogP6.23
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 ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46008723
N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
CID 93165260
4-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008746
N-[(2R)-butan-2-yl]-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzamide
CID 93165309
1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 93165992
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165317
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165132
N-cyclopropyl-3-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 42682443
3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide
CID 93160283
1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-di(propan-2-yl)urea
CID 46009665
N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 42682545
N-[(2R)-butan-2-yl]-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165112

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (CID 93165281) is 3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is CC[C@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The InChIKey is QVOQTGKZWKJZOB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25BrN2O2S/c1-4-17(3)26(23(27)18-8-6-9-19(24)12-18)13-20-15-29-22(25-20)14-28-21-10-5-7-16(2)11-21/h5-12,15,17H,4,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide has a molecular weight of 473.44 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is sourced from PubChem (CID 93165281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).