N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

C21H21BrN2O2S — CID 112761862

IUPACN-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O2S/c1-13(16-8-10-17(22)11-9-16)23-21(25)18-6-4-5-7-20(18)27-12-19-14(2)24-26-15(19)3/h4-11,13H,12H2,1-3H3,(H,23,25)
InChIKeyYDZCRPJHHDDUPU-UHFFFAOYSA-N
MW445.38 g/mol
LogP5.84
Rot. Bonds6

About N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (PubChem CID 112761862) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
PubChem CID112761862
Molecular FormulaC21H21BrN2O2S
Molecular Weight445.38 g/mol
Exact Mass444.05
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O2S/c1-13(16-8-10-17(22)11-9-16)23-21(25)18-6-4-5-7-20(18)27-12-19-14(2)24-26-15(19)3/h4-11,13H,12H2,1-3H3,(H,23,25)
InChIKeyYDZCRPJHHDDUPU-UHFFFAOYSA-N
XLogP5.84
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 43006031
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide
CID 46546742
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide
CID 41193412
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-phenylbutyl)benzamide
CID 51190356
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 112768056
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78841481
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
CID 78866804
N-(2-amino-1-cyclohexylethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119591141
N-[4-(dimethylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78776573
N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide
CID 78814232

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (CID 112761862) is N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is Cc1noc(C)c1CSc1ccccc1C(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is YDZCRPJHHDDUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c1-13(16-8-10-17(22)11-9-16)23-21(25)18-6-4-5-7-20(18)27-12-19-14(2)24-26-15(19)3/h4-11,13H,12H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 445.38 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 112761862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).