N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C20H17BrClN3O3 — CID 31367998

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C20H17BrClN3O3/c1-11-9-13(21)7-8-16(11)24-17(26)10-23-20(27)18-12(2)28-25-19(18)14-5-3-4-6-15(14)22/h3-9H,10H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyPDFYOVYLKWKGEK-UHFFFAOYSA-N
MW462.73 g/mol
LogP4.74
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 31367998) has the molecular formula C20H17BrClN3O3 and a molecular weight of 462.73 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID31367998
Molecular FormulaC20H17BrClN3O3
Molecular Weight462.73 g/mol
Exact Mass461.01
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C20H17BrClN3O3/c1-11-9-13(21)7-8-16(11)24-17(26)10-23-20(27)18-12(2)28-25-19(18)14-5-3-4-6-15(14)22/h3-9H,10H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyPDFYOVYLKWKGEK-UHFFFAOYSA-N
XLogP4.74
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 26070999
3-(2-chlorophenyl)-N-[4-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methylphenyl]-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4521302
N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78892389
3-(2-chlorophenyl)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 9151750
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
3-(2-chlorophenyl)-N-[2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 3443084
3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220
N-(2-amino-2-methylpropyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119628283
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
3-(2-chlorophenyl)-5-methyl-N-undecyl-1,2-oxazole-4-carboxamide
CID 4127168
3-(2-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1259716

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 31367998) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)c1c(-c2ccccc2Cl)noc1C.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is PDFYOVYLKWKGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN3O3/c1-11-9-13(21)7-8-16(11)24-17(26)10-23-20(27)18-12(2)28-25-19(18)14-5-3-4-6-15(14)22/h3-9H,10H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 462.73 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 31367998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).