3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide

C23H24BrClN2O3S — CID 93160283

IUPAC3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C23H24BrClN2O3S/c1-3-15(2)27(23(29)16-5-4-6-18(24)9-16)11-17-10-19(25)7-8-21(17)30-13-22-26-20(12-28)14-31-22/h4-10,14-15,28H,3,11-13H2,1-2H3/t15-/m0/s1
InChIKeyYSWUPVKNRFMJDY-HNNXBMFYSA-N
MW523.88 g/mol
LogP6.07
Rot. Bonds9

About 3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide

3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide (PubChem CID 93160283) has the molecular formula C23H24BrClN2O3S and a molecular weight of 523.88 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide
PubChem CID93160283
Molecular FormulaC23H24BrClN2O3S
Molecular Weight523.88 g/mol
Exact Mass522.04
IUPAC Name3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C23H24BrClN2O3S/c1-3-15(2)27(23(29)16-5-4-6-18(24)9-16)11-17-10-19(25)7-8-21(17)30-13-22-26-20(12-28)14-31-22/h4-10,14-15,28H,3,11-13H2,1-2H3/t15-/m0/s1
InChIKeyYSWUPVKNRFMJDY-HNNXBMFYSA-N
XLogP6.07
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.88
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
CID 46006483
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93160304
3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165281
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42836750
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165317
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 93160300
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-fluoro-N-(1-phenylethyl)benzamide
CID 46006494
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165916
N-[(2R)-butan-2-yl]-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzamide
CID 93165309
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165239
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 42836776
N-[(2S)-butan-2-yl]-N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165197

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide (CID 93160283) is 3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide is CC[C@H](C)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide?
The InChIKey is YSWUPVKNRFMJDY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24BrClN2O3S/c1-3-15(2)27(23(29)16-5-4-6-18(24)9-16)11-17-10-19(25)7-8-21(17)30-13-22-26-20(12-28)14-31-22/h4-10,14-15,28H,3,11-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide?
3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide has a molecular weight of 523.88 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide is sourced from PubChem (CID 93160283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).