4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide

C16H12Br2N2O2S — CID 55856132

IUPAC4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)c3cc(Br)c(Br)s3)c2)oc1C
InChIInChI=1S/C16H12Br2N2O2S/c1-8-9(2)22-16(19-8)10-4-3-5-11(6-10)20-15(21)13-7-12(17)14(18)23-13/h3-7H,1-2H3,(H,20,21)
InChIKeyYRURLTDGBSYSDT-UHFFFAOYSA-N
MW456.16 g/mol
LogP5.80
Rot. Bonds3

About 4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide

4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide (PubChem CID 55856132) has the molecular formula C16H12Br2N2O2S and a molecular weight of 456.16 g/mol. Its IUPAC name is 4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide
PubChem CID55856132
Molecular FormulaC16H12Br2N2O2S
Molecular Weight456.16 g/mol
Exact Mass453.90
IUPAC Name4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)c3cc(Br)c(Br)s3)c2)oc1C
InChIInChI=1S/C16H12Br2N2O2S/c1-8-9(2)22-16(19-8)10-4-3-5-11(6-10)20-15(21)13-7-12(17)14(18)23-13/h3-7H,1-2H3,(H,20,21)
InChIKeyYRURLTDGBSYSDT-UHFFFAOYSA-N
XLogP5.80
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.16
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-propan-2-ylurea
CID 47386584
4-bromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(dimethylsulfamoyl)benzamide
CID 55857285
5-bromo-4-methyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophene-2-carboxamide
CID 79915544
1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 60577786
4,5-dibromo-N-(3,4-dimethylphenyl)thiophene-2-carboxamide
CID 54557430
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(methylamino)butanamide
CID 119742561
1-amino-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]cyclopentane-1-carboxamide
CID 119299864
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 75405070
2-amino-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methylpentanamide;hydrochloride
CID 119742600
1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]urea
CID 95635616
4,5-dibromo-N-(6-bromo-2-pyridinyl)thiophene-2-carboxamide
CID 78971768
3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077622

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide (CID 55856132) is 4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide is Cc1nc(-c2cccc(NC(=O)c3cc(Br)c(Br)s3)c2)oc1C.
What is the InChIKey of 4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is YRURLTDGBSYSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2O2S/c1-8-9(2)22-16(19-8)10-4-3-5-11(6-10)20-15(21)13-7-12(17)14(18)23-13/h3-7H,1-2H3,(H,20,21).
What are the key properties of 4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide?
4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 456.16 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55856132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).