3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C17H15BrN2O2S — CID 53052728

IUPAC3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1c(-c2ccc(Br)s2)noc1C
InChIInChI=1S/C17H15BrN2O2S/c1-9-5-4-6-10(2)15(9)19-17(21)14-11(3)22-20-16(14)12-7-8-13(18)23-12/h4-8H,1-3H3,(H,19,21)
InChIKeyXRDJZTPHYFKSKR-UHFFFAOYSA-N
MW391.29 g/mol
LogP5.34
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide

3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 53052728) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID53052728
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1c(-c2ccc(Br)s2)noc1C
InChIInChI=1S/C17H15BrN2O2S/c1-9-5-4-6-10(2)15(9)19-17(21)14-11(3)22-20-16(14)12-7-8-13(18)23-12/h4-8H,1-3H3,(H,19,21)
InChIKeyXRDJZTPHYFKSKR-UHFFFAOYSA-N
XLogP5.34
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.29
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromophenyl)-3-(5-bromothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 53052712
N-(4-bromo-2-fluorophenyl)-3-(5-bromothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 53052740
3-(5-bromothiophen-2-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 95063975
3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 95063974
3-(5-bromothiophen-2-yl)-N-butan-2-yl-5-methyl-1,2-oxazole-4-carboxamide
CID 53052713
3-(5-bromothiophen-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 53052780
3-(5-bromothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 53052765
3-(2,6-dichlorophenyl)-5-methyl-N-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazole-4-carboxamide
CID 5070431
N-(2-ethyl-6-methylphenyl)-3-(3-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805433
3-(3-chlorophenyl)-5-methyl-N-(2-methylphenyl)-1,2-oxazole-4-carboxamide
CID 50805635
5-bromo-N-(2-fluoro-6-methylphenyl)thiophene-2-carboxamide
CID 115909286
N'-(5-bromothiophene-2-carbonyl)-3,5-dimethyl-1,2-oxazole-4-carbohydrazide
CID 9154627

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 53052728) is 3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1cccc(C)c1NC(=O)c1c(-c2ccc(Br)s2)noc1C.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is XRDJZTPHYFKSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c1-9-5-4-6-10(2)15(9)19-17(21)14-11(3)22-20-16(14)12-7-8-13(18)23-12/h4-8H,1-3H3,(H,19,21).
What are the key properties of 3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 391.29 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 53052728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).