3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

C21H20BrN3O2S — CID 112813036

IUPAC3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(=O)NC(CC(=O)NCc1csc(-c2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2S/c1-14(26)24-19(15-7-9-17(22)10-8-15)11-20(27)23-12-18-13-28-21(25-18)16-5-3-2-4-6-16/h2-10,13,19H,11-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyXQSPMZKWUNGRSF-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.46
Rot. Bonds7

About 3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 112813036) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is 3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID112813036
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC Name3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(=O)NC(CC(=O)NCc1csc(-c2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2S/c1-14(26)24-19(15-7-9-17(22)10-8-15)11-20(27)23-12-18-13-28-21(25-18)16-5-3-2-4-6-16/h2-10,13,19H,11-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyXQSPMZKWUNGRSF-UHFFFAOYSA-N
XLogP4.46
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328
(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752320
3-acetamido-N-benzhydryl-3-(4-bromophenyl)propanamide
CID 112816640
4-amino-3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]butanamide;hydrochloride
CID 120588959
3-acetamido-3-(4-bromophenyl)-N-(1,2-diphenylethyl)propanamide
CID 112773016
2-(4-bromophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749094
2-hydroxy-2-phenyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
CID 111536450
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 6467576
3-acetamido-N-[1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 55717227
N-[(4-acetamidophenyl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 18153830
N-[1-(4-chlorophenyl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 24600790
4-(methylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]butanamide;hydrochloride
CID 119726944

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
The IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide (CID 112813036) is 3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide is CC(=O)NC(CC(=O)NCc1csc(-c2ccccc2)n1)c1ccc(Br)cc1.
What is the InChIKey of 3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is XQSPMZKWUNGRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-14(26)24-19(15-7-9-17(22)10-8-15)11-20(27)23-12-18-13-28-21(25-18)16-5-3-2-4-6-16/h2-10,13,19H,11-12H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide?
3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 458.38 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 112813036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).