N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C16H12BrClN2O2S — CID 78892389

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C16H12BrClN2O2S/c1-9-14(16(21)19-7-11-6-10(17)8-23-11)15(20-22-9)12-4-2-3-5-13(12)18/h2-6,8H,7H2,1H3,(H,19,21)
InChIKeyVSUZQZCGPCVJRB-UHFFFAOYSA-N
MW411.71 g/mol
LogP5.06
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 78892389) has the molecular formula C16H12BrClN2O2S and a molecular weight of 411.71 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID78892389
Molecular FormulaC16H12BrClN2O2S
Molecular Weight411.71 g/mol
Exact Mass409.95
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C16H12BrClN2O2S/c1-9-14(16(21)19-7-11-6-10(17)8-23-11)15(20-22-9)12-4-2-3-5-13(12)18/h2-6,8H,7H2,1H3,(H,19,21)
InChIKeyVSUZQZCGPCVJRB-UHFFFAOYSA-N
XLogP5.06
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.71
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220
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
N-(2-amino-2-methylpropyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119628283
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CID 112817008
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CID 92659553
3-(2-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 16866948
3-(2-chlorophenyl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122354190
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 31367998
3-(2-chlorophenyl)-5-methyl-N-[(5-thiophen-2-ylfuran-2-yl)methyl]-1,2-oxazole-4-carboxamide
CID 122264336
N-(2-amino-2-ethylbutyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride
CID 119641872
3-(2-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 78892389) is N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is VSUZQZCGPCVJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O2S/c1-9-14(16(21)19-7-11-6-10(17)8-23-11)15(20-22-9)12-4-2-3-5-13(12)18/h2-6,8H,7H2,1H3,(H,19,21).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 411.71 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 78892389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).